4-[(4-{[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}phenyl)amino]benzene-1-sulfonic acid

• ChemBase ID: 103707
• Molecular Formular: C37H29N3O3S
• Molecular Mass: 595.70946
• Monoisotopic Mass: 595.1929628
• SMILES: OS(=O)(=O)c1ccc(Nc2ccc(cc2)/C(=C/2\C=C/C(=N/c3ccccc3)/C=C2)/c2ccc(Nc3ccccc3)cc2)cc1
• Canonical SMILES: OS(=O)(=O)c1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=N\c2ccccc2)/C=C1)/c1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C37H29N3O3S/c41-44(42,43)36-25-23-35(24-26-36)40-34-21-15-29(16-22-34)37(27-11-17-32(18-12-27)38-30-7-3-1-4-8-30)28-13-19-33(20-14-28)39-31-9-5-2-6-10-31/h1-26,38,40H,(H,41,42,43)/b37-28-,39-33+
• InChIKey: MRBZZOCCHHNQBM-KTDVXYIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}phenyl)amino]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-[(4-{[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}phenyl)amino]benzenesulfonic acid
• Synonyms: C.I. 42765; Acid Blue 119; Acid Blue 110; ALKALI BLUE 6B

Database IDs

• CAS Number: 1324-76-1
• EC Number: 215-385-2
• PubChem SID: 162090427
• PubChem CID: 4691453

CALCULATED PROPERTIES

• Acid pKa: -3.271217
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 8.82171
• LogD (pH = 7.4): 8.747492
• Log P: 8.822555
• Molar Refractivity: 190.4218 cm^3
• Polarizability: 67.79359 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~80%

DETAILS

MP Biomedicals - 02152628

Dye content: ~ 80%