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

ChemBase ID: 138845
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:138845 http://www.chembase.cn/molecule-138845.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}-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}(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 250
Brilliant Blue G
Coomassie Brilliant Blue G
Coomassie protein assay reagent
考马斯蛋白检测试剂
CAS Number
6104-58-1
EC Number
228-058-4
MDL Number
MFCD00078482
MFCD00163371
Beilstein Number
5230822
PubChem SID
24856509
24856507
162233096
PubChem CID
6328534
Color Index Number
42655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6328534 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
109.4 °F expand Show data source
43 °C expand Show data source
Density
~1.31 g/mL at 20 °C expand Show data source
Absorption Wavelength
λmax 610 nm expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Risk Statements
10-20/21/22-34-39/23/24/25 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H312-H314-H332-H370 expand Show data source
GHS Precautionary statements
P260-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
for microscopy expand Show data source
Compostion
Dye content, 50% expand Show data source
Empirical Formula (Hill Notation)
C47H48N3NaO7S2 expand Show data source
C47H52N3NaO7S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 27813 external link
Application
Suitable for the determination of protein according to Bradford. Five-fold concentrate for tests in microtiter plates; ten-fold concentrate for tests in photometric cuvettes (d=1cm); dilute with H2O
Sigma Aldrich - 27815 external link
Analysis Note
λmax. ~610 nm; E(1%,1 cm) ~500-700 (H2O)
Biochem/physiol Actions
P2X7 purinergic receptor antagonist.
Other Notes
Protein stain for gel electrophoresis. Does not penetrate the gel and is three times more sensitive than Naphthol Blue Black B1; Simple and sensitive protein assay2; Rapid, sensitive and versatile assay for proteins; free amino acids and several chemicals that interfere with the Lowry procedure cause no interference3.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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