4-amino-3-[2-(4-aminophenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

• ChemBase ID: 796401
• Molecular Formular: C22H18N6O7S2
• Molecular Mass: 542.54432
• Monoisotopic Mass: 542.06783895
• SMILES: c1(cc2c(c(c1N=Nc1ccccc1)O)c(c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)N)N)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,29H,23-24H2,(H,30,31,32)(H,33,34,35)
• InChIKey: GBUZSOVDCZSPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[2-(4-aminophenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4-amino-3-[2-(4-aminophenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• Synonyms: 4-amino-3-[(4-aminophenyl)azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonic acid

Database IDs

• CAS Number: 542-91-1

CALCULATED PROPERTIES

• Acid pKa: -3.0651257
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -0.44993696
• LogD (pH = 7.4): -0.57625544
• Log P: 2.002526
• Molar Refractivity: 143.7729 cm^3
• Polarizability: 52.47432 Å^3
• Polar Surface Area: 230.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%