disodium 7-hydroxy-8-[2-(4-{4-[2-(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 108838
• Molecular Formular: C32H20N4Na2O8S2
• Molecular Mass: 698.63274
• Monoisotopic Mass: 698.05179418
• SMILES: [Na+].[Na+].Oc1ccc2cccc(c2c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c2c(cccc2S(=O)(=O)[O-])ccc1O)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)ccc3c1c(ccc3)S(=O)(=O)[O-])c(ccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C32H22N4O8S2.2Na/c37-25-17-11-21-3-1-5-27(45(39,40)41)29(21)31(25)35-33-23-13-7-19(8-14-23)20-9-15-24(16-10-20)34-36-32-26(38)18-12-22-4-2-6-28(30(22)32)46(42,43)44;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
• InChIKey: QOSNOLXFOYXABU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-hydroxy-8-[2-(4-{4-[2-(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: dipotassium 7-hydroxy-8-[2-(4-{4-[2-(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: CONGO VIOLET

Database IDs

• PubChem SID: 162106197
• PubChem CID: 9571126

CALCULATED PROPERTIES

• Acid pKa: -2.4396627
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 3.4131052
• LogD (pH = 7.4): 3.4130616
• Log P: 4.5038457
• Molar Refractivity: 175.696 cm^3
• Polarizability: 68.932274 Å^3
• Polar Surface Area: 204.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false