sodium 4-({[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: 303708
• Molecular Formular: C47H48N3NaO7S2
• Molecular Mass: 854.01969
• Monoisotopic Mass: 853.28313717
• SMILES: CCN(Cc1ccc(cc1)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(Cc1ccc(cc1)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-12-24-43(25-13-35)58(51,52)53)40-20-26-45(33(4)28-40)47(37-14-16-38(17-15-37)48-39-18-22-42(23-19-39)57-8-3)46-27-21-41(29-34(46)5)50(7-2)32-36-10-9-11-44(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: NIVDAYXBPZLBDP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-({[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 4-({[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: Coomassie Brilliant Blue G 250; C.I. 42655; Brilliant Blue G, ultrapure; 酸性艳蓝, 超纯

Database IDs

• CAS Number: 6104-58-1
• EC Number: 228-058-4
• MDL Number: MFCD00078482

CALCULATED PROPERTIES

• Acid pKa: -2.290867
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.9902754
• LogD (pH = 7.4): 5.8569217
• Log P: 5.644622
• Molar Refractivity: 258.3205 cm^3
• Polarizability: 91.46033 Å^3
• Polar Surface Area: 141.91 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 是