disodium 2-amino-3-methyl-5-({4-[(4-sulfonatophenyl)imino]cyclohexa-2,5-dien-1-ylidene}({4-[(4-sulfophenyl)amino]phenyl})methyl)benzene-1-sulfonate

• ChemBase ID: 108839
• Molecular Formular: C32H25N3Na2O9S3
• Molecular Mass: 737.73014
• Monoisotopic Mass: 737.05483096
• SMILES: [Na+].[Na+].Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C\1/C=C/C(=N/c2ccc(cc2)S(=O)(=O)[O-])/C=C1)/c1ccc(Nc2ccc(cc2)S(=O)(=O)O)cc1
• Canonical SMILES: Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=C/C(=N\c2ccc(cc2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b31-22-,35-25-
• InChIKey: XOSXWYQMOYSSKB-AETMCFOMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-amino-3-methyl-5-({4-[(4-sulfonatophenyl)imino]cyclohexa-2,5-dien-1-ylidene}({4-[(4-sulfophenyl)amino]phenyl})methyl)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 2-amino-3-methyl-5-({4-[(4-sulfonatophenyl)imino]cyclohexa-2,5-dien-1-ylidene}({4-[(4-sulfophenyl)amino]phenyl})methyl)benzenesulfonate
• Synonyms: HOFFMAN'S BLUE

Database IDs

• CAS Number: 28631-66-5
• PubChem SID: 162088919
• PubChem CID: 14550468

CALCULATED PROPERTIES

• Acid pKa: -3.6844475
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 0.6922306
• LogD (pH = 7.4): 0.574866
• Log P: 3.5912774
• Molar Refractivity: 190.6788 cm^3
• Polarizability: 68.97396 Å^3
• Polar Surface Area: 219.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DB4958000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-40
• Safety Statements: S:26-28-45-36/37/39

DETAILS

MP Biomedicals - 05208914

MP Biomedicals Rare Chemical collection