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6104-58-1 molecular structure
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sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate

ChemBase ID: 130801
Molecular Formular: C47H48N3NaO7S2
Molecular Mass: 854.01969
Monoisotopic Mass: 853.28313717
SMILES and InChIs

SMILES:
CCN(Cc1cccc(c1)S(=O)(=O)[O-])c1ccc(c(c1)C)/C(=C/1\C=C/C(=[N+](/CC)\Cc2cccc(c2)S(=O)(=O)[O-])/C=C1C)/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=C1C)/c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)[O-])CC.[Na+]
InChI:
InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
InChIKey:
RWVGQQGBQSJDQV-UHFFFAOYSA-M

Cite this record

CBID:130801 http://www.chembase.cn/molecule-130801.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}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzene-1-sulfonate
IUPAC Traditional name
sodium 3-({[4-({4-[(4-ethoxyphenyl)amino]phenyl}[(1E,4E)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}-2-methylcyclohexa-2,5-dien-1-ylidene]methyl)-3-methylphenyl](ethyl)amino}methyl)benzenesulfonate
Synonyms
Acid blue 90
Coomassie Brilliant Blue G
Brilliant Blue G
Brilliant Blue G solution
CAS Number
6104-58-1
EC Number
228-058-4
MDL Number
MFCD00078482
Beilstein Number
5230822
PubChem SID
162225079
24891535
24892075
PubChem CID
6324599
Color Index Number
42655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6324599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.257481  H Acceptors
H Donor LogD (pH = 5.5) 5.9814496 
LogD (pH = 7.4) 5.8567667  Log P 5.644339 
Molar Refractivity 258.3205 cm3 Polarizability 91.46038 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)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2924 expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
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
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H315-H319-H331-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P305 + P351 + P338-P311 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 2924 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (TLC) expand Show data source
Compostion
Dye content, ~60% elemental analysis expand Show data source
Dye content, ≥90% elemental analysis expand Show data source
Purified By
recrystallization expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B0770 external link
Biochem/physiol Actions
P2X7 purinergic receptor antagonist.
Sigma Aldrich - B8522 external link
Analysis Note
This product has been tested for suitability on SDS-PAGE.
Application
This methanol based stain is especially designed for staining protein in polyacrylamide gels, but will also stain protein in agarose gels (IEF). The stain contains methanol and acetic acid so gels do not require fixing prior to staining. Water is added directly to the bottle to produce 1 liter of ready-to-use staining solution.
Quantity
One bottle equals one liter working solution. 300 ml of brilliant blue G solution concentrate is supplied in the bottle.
Reconstitution
After dilution with deionized water to a final volume of one liter, solution will contain 0.1% (w/v) Brilliant Blue G, 25% (v/v) methanol and 5% (v/v) acetic acid.
Sigma Aldrich - B1131 external link
Biochem/physiol Actions
P2X7 purinergic receptor antagonist.
Sigma Aldrich - B5133 external link
Biochem/physiol Actions
P2X7 purinergic receptor antagonist.
Preparation Note
Chromatographically purified

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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