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6104-59-2 molecular structure
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sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl)phenyl](ethyl)amino}methyl)benzene-1-sulfonate

ChemBase ID: 106686
Molecular Formular: C45H44N3NaO7S2
Molecular Mass: 825.96653
Monoisotopic Mass: 825.25183704
SMILES and InChIs

SMILES:
CCN(Cc1cc(ccc1)S(=O)(=O)[O-])c1ccc(cc1)/C(=C/1\C=C/C(=[N+](\CC)/Cc2cc(ccc2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)Nc1ccc(cc1)OCC.[Na+]
Canonical SMILES:
CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](/Cc2cccc(c2)S(=O)(=O)[O-])\CC)/C=C1)/c1ccc(cc1)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
InChI:
InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1
InChIKey:
NKLPQNGYXWVELD-UHFFFAOYSA-M

Cite this record

CBID:106686 http://www.chembase.cn/molecule-106686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl)phenyl](ethyl)amino}methyl)benzene-1-sulfonate
IUPAC Traditional name
sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl)phenyl](ethyl)amino}methyl)benzenesulfonate
Synonyms
COOMASSIE® BRILLIANT BLUE G-250
C.I. 42660, C.I. Acid Blue 83
Brilliant indocyanine 6B, Brillantindocyanin 6B
Brilliant Cyanine 6B, Serva Blue R
Coomassie Brilliant Blue
Page blue 83
Brilliant Blue R Concentrate
Brilliant Blue R
Brilliant Blue R Staining Solution
Acid Blue 83
Brilliant Blue R
Brilliant indocyanin 6B
Coomassie Brilliant Blue R
PhastGel® Blue R
CAS Number
6104-59-2
EC Number
228-060-5
MDL Number
MFCD00041762
Beilstein Number
5718025
PubChem SID
24856511
24892085
24891803
24892031
24891914
24891505
162087309
PubChem CID
61365
Wikipedia Title
Coomassie_Brilliant_Blue
Color Index Number
42660

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.2127464  H Acceptors
H Donor LogD (pH = 5.5) 5.1838417 
LogD (pH = 7.4) 5.0993123  Log P 4.8810997 
Molar Refractivity 248.9973 cm3 Polarizability 87.853134 Å3
Polar Surface Area 141.91 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in cold, slightly soluble in hot (bright red blue) in water expand Show data source
Slightly soluble in ethanol expand Show data source
Apperance
ethanol solution expand Show data source
methanol solution expand Show data source
Flash Point
14 °C expand Show data source
27 °C expand Show data source
57.2 °F expand Show data source
80.6 °F expand Show data source
Absorption Wavelength
λmax 588 nm expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1170 expand Show data source
1230 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
10-36/38 expand Show data source
11-23/24/25-36/38-39/23/24/25 expand Show data source
Safety Statements
16-26-36/37-45 expand Show data source
26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301 + H311 + H331-H315-H319-H370 expand Show data source
H226-H315-H319 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1170 3/PG 3 expand Show data source
UN 1230 3/PG 2 expand Show data source
Grade
ELECTROPHORESIS expand Show data source
for microscopy expand Show data source
Compostion
Dye content, ~50% expand Show data source
Dye content, 50% expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
suitable for SDS-PAGE expand Show data source
Empirical Formula (Hill Notation)
C45H44N3NaO7S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 04808274 external link
(Brilliant Blue G) Electrophoresis Grade Useful dye for SDS gels as it readily stains proteins with minimal background color. Protein bands can be visualized during staining. *Trademark of Imperial Chemical Industries, Ltd.
Sigma Aldrich - 27816 external link
Application
For detection of protein bands following electrophoresis.
Other Notes
Protein stain for gel electrophoresis; 5 to 10 times more sensitive than Naphthol Blue Black B and Bromophenol (as little as 0.5 μg/cm2 of protein could be detected in a gel matrix)1,2
Sigma Aldrich - 379204 external link
Application
For detection of protein bands following electrophoresis.
Sigma Aldrich - 75970 external link
Application
For detection of protein bands following electrophoresis.
Sigma Aldrich - B6529 external link
Components
0.5% (w/v) Brilliant Blue R, 45% (v/v) ethanol and 10% (v/v) acetic acid.
Analysis Note
Tested for suitability on agarose gels following immunoelectrophoresis.
Application
Brilliant Blue R staining solution is especially designed for use in staining protein in agarose gels following immunoelectrophoresis and Ouchterlony gels. The stain contains ethanol and acetic acid so gels do not require fixing prior to staining. The immunoelectrophoresis or Ouchterlony gel is first washed with water and saline to remove non-precipitated proteins and then dried. The gel is then immersed in staining solution for 30 min and destained with 10% acetic acid.
For detection of protein bands following electrophoresis.
Sigma Aldrich - B4921 external link
Application
Detects most proteins at 50-100 ng per band
For detection of protein bands following electrophoresis.
Reconstitution
One tablet makes 400 mL of a 0.1% staining solution.
法律信息
PhastGel is a registered trademark of GE Healthcare
Sigma Aldrich - B8647 external link
Application
Brilliant Blue R concentrate is a methanol based stain especially designed for staining protein in polyacrylamide but will also stain agarose gels. The stain contains methanol and acetic acid so gels do not require fixing prior to staining.
For detection of protein bands following electrophoresis.
Reconstitution
After dilution with deionized water to a final volume of one liter, solution will contain 0.25% (w/v) Brilliant Blue R, 40% (v/v) methanol and 7% (v/v) acetic acid.
Sigma Aldrich - B7920 external link
Application
For detection of protein bands following electrophoresis.
Sigma Aldrich - B0149 external link
Application
For detection of protein bands following electrophoresis.
包装
5, 25, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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