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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 6104-58-1
• EC Number: 228-058-4
• MDL Number: MFCD00078482; MFCD00163371
• Beilstein Number: 5230822
• PubChem SID: 162233096; 24856509; 24856507
• PubChem CID: 6328534
• Color Index Number: 42655

CALCULATED PROPERTIES

• Acid pKa: -2.257481
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.9814496
• LogD (pH = 7.4): 5.8567667
• Log P: 5.644339
• Molar Refractivity: 258.3205 cm^3
• Polarizability: 91.46038 Å^3
• Polar Surface Area: 141.91 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 109.4 °F; 43 °C
• Density: ~1.31 g/mL at 20 °C
• Absorption Wavelength: λmax 610 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 1; 3
• Risk Statements: 10-20/21/22-34-39/23/24/25
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H332-H370
• GHS Precautionary statements: P260-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: for microscopy
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C47H48N3NaO7S2; C47H52N3NaO7S2

DETAILS

Sigma Aldrich - 27813

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

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.