diammonium 5-[2-(3,4-dihydroxyphenyl)diazen-1-yl]-2-(2-{4-[2-(3,4-dihydroxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate

• ChemBase ID: 108485
• Molecular Formular: C26H26N6O10S2
• Molecular Mass: 646.64884
• Monoisotopic Mass: 646.11518306
• SMILES: [NH4+].[NH4+].Oc1ccc(cc1O)/N=N/c1ccc(/C=C/c2ccc(cc2S(=O)(=O)[O-])/N=N/c2ccc(O)c(O)c2)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc(cc1O)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(c(c1)O)O.[NH4+].[NH4+]
• InChI: InChI=1S/C26H20N4O10S2.2H3N/c31-21-9-7-17(11-23(21)33)27-29-19-5-3-15(25(13-19)41(35,36)37)1-2-16-4-6-20(14-26(16)42(38,39)40)30-28-18-8-10-22(32)24(34)12-18;;/h1-14,31-34H,(H,35,36,37)(H,38,39,40);2*1H3
• InChIKey: BTVLOQLIWTZBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 5-[2-(3,4-dihydroxyphenyl)diazen-1-yl]-2-(2-{4-[2-(3,4-dihydroxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate
• IUPAC Traditional name: diammonium 5-[2-(3,4-dihydroxyphenyl)diazen-1-yl]-2-(2-{4-[2-(3,4-dihydroxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate
• Synonyms: STILBAZO

Database IDs

• CAS Number: 1571-36-4
• PubChem SID: 162088903
• PubChem CID: 17980647

CALCULATED PROPERTIES

• Acid pKa: -3.091202
• H Acceptors: 14
• H Donor: 4
• LogD (pH = 5.5): 1.5176661
• LogD (pH = 7.4): 1.3757138
• Log P: 2.384043
• Molar Refractivity: 157.076 cm^3
• Polarizability: 57.576233 Å^3
• Polar Surface Area: 244.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false