6-amino-3-[2-(4-{4-[2-(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 108101
• Molecular Formular: C32H24N6O8S2
• Molecular Mass: 684.69836
• Monoisotopic Mass: 684.10970376
• SMILES: Nc1cc2c(O)c(/N=N/c3ccc(cc3)c3ccc(cc3)/N=N/c3c(cc4ccc(N)cc4c3O)S(=O)(=O)O)c(cc2cc1)S(=O)(=O)O
• Canonical SMILES: Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O
• InChI: InChI=1S/C32H24N6O8S2/c33-21-7-1-19-13-27(47(41,42)43)29(31(39)25(19)15-21)37-35-23-9-3-17(4-10-23)18-5-11-24(12-6-18)36-38-30-28(48(44,45)46)14-20-2-8-22(34)16-26(20)32(30)40/h1-16,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)
• InChIKey: TZZQEZXVMNEFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-[2-(4-{4-[2-(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 6-amino-3-[2-(4-{4-[2-(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: AZIDINE VIOLET

Database IDs

• PubChem SID: 162106102
• PubChem CID: 71300198

CALCULATED PROPERTIES

• Acid pKa: -2.5331314
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): 2.4580164
• LogD (pH = 7.4): 1.7687669
• Log P: 6.0355315
• Molar Refractivity: 187.3402 cm^3
• Polarizability: 71.39703 Å^3
• Polar Surface Area: 250.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206085

MP Biomedicals Rare Chemical collection