sodium 4-{[4-({4-[(4-amino-3-methylphenyl)amino]phenyl}[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl)phenyl]amino}benzene-1-sulfonate

• ChemBase ID: 103706
• Molecular Formular: C38H31N4NaO3S
• Molecular Mass: 646.73251
• Monoisotopic Mass: 646.20145615
• SMILES: [Na+].Cc1c(N)ccc(Nc2ccc(cc2)/C(=C/2\C=C/C(=N/c3ccccc3)/C=C2)/c2ccc(Nc3ccc(cc3)S(=O)(=O)[O-])cc2)c1
• Canonical SMILES: Cc1cc(ccc1N)Nc1ccc(cc1)/C(=C\1/C=C/C(=N\c2ccccc2)/C=C1)/c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C38H32N4O3S.Na/c1-26-25-35(21-24-37(26)39)42-33-17-11-29(12-18-33)38(27-7-13-31(14-8-27)40-30-5-3-2-4-6-30)28-9-15-32(16-10-28)41-34-19-22-36(23-20-34)46(43,44)45;/h2-25,41-42H,39H2,1H3,(H,43,44,45);/q;+1/p-1/b38-27-,40-31+
• InChIKey: KHBBLQAVAMNPSS-IAUXIQBFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-({4-[(4-amino-3-methylphenyl)amino]phenyl}[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl)phenyl]amino}benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-{[4-({4-[(4-amino-3-methylphenyl)amino]phenyl}[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl)phenyl]amino}benzenesulfonate
• Synonyms: Acid Blue 110; ALKALI BLUE 4B

Database IDs

• CAS Number: 62152-67-4
• EC Number: 263-438-3
• PubChem SID: 162090759
• PubChem CID: 44134528

CALCULATED PROPERTIES

• Acid pKa: -3.2712357
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 8.341959
• LogD (pH = 7.4): 8.42968
• Log P: 8.46961
• Molar Refractivity: 199.0417 cm^3
• Polarizability: 70.60261 Å^3
• Polar Surface Area: 119.64 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 ~40%

DETAILS

MP Biomedicals - 02152627

C.I. 42750
Dye content: ~ 40%