sodium 4-({4-[(4-amino-3-methylphenyl)(hydroxy)[4-(phenylamino)phenyl]methyl]phenyl}amino)benzene-1-sulfonate

• ChemBase ID: 110018
• Molecular Formular: C32H28N3NaO4S
• Molecular Mass: 573.63719
• Monoisotopic Mass: 573.16982167
• SMILES: Cc1cc(ccc1N)C(O)(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccc(cc2)S(=O)(=O)O[Na])cc1
• Canonical SMILES: [Na]OS(=O)(=O)c1ccc(cc1)Nc1ccc(cc1)C(c1ccc(c(c1)C)N)(c1ccc(cc1)Nc1ccccc1)O
• InChI: InChI=1S/C32H29N3O4S.Na/c1-22-21-25(11-20-31(22)33)32(36,23-7-12-27(13-8-23)34-26-5-3-2-4-6-26)24-9-14-28(15-10-24)35-29-16-18-30(19-17-29)40(37,38)39;/h2-21,34-36H,33H2,1H3,(H,37,38,39);/q;+1/p-1
• InChIKey: OWKORNNCILLSEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-({4-[(4-amino-3-methylphenyl)(hydroxy)[4-(phenylamino)phenyl]methyl]phenyl}amino)benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-({4-[(4-amino-3-methylphenyl)(hydroxy)[4-(phenylamino)phenyl]methyl]phenyl}amino)benzenesulfonate
• Synonyms: ALKALI BLUE 6B

Database IDs

• CAS Number: 8004-90-8
• EC Number: 232-331-3
• PubChem SID: 162095606
• PubChem CID: 3084034

CALCULATED PROPERTIES

• Acid pKa: 12.963162
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 6.5529523
• LogD (pH = 7.4): 6.5670166
• Log P: 6.5672
• Molar Refractivity: 159.4336 cm^3
• Polarizability: 62.794266 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213398

MP Biomedicals Rare Chemical collection