sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-11-sulfonate

• ChemBase ID: 109925
• Molecular Formular: C28H18N3NaO6S2
• Molecular Mass: 579.57879
• Monoisotopic Mass: 579.05347159
• SMILES: [Na+].[O-]S(=O)(=O)c1ccc(Nc2c(c3[n+](c4ccccc4)c4ccccc4nc3c3ccccc23)S(=O)(=O)[O-])cc1
• Canonical SMILES: [O-]S(=O)(=O)c1c(Nc2ccc(cc2)S(=O)(=O)[O-])c2ccccc2c2c1[n+](c1ccccc1)c1c(n2)cccc1.[Na+]
• InChI: InChI=1S/C28H19N3O6S2.Na/c32-38(33,34)20-16-14-18(15-17-20)29-26-22-11-5-4-10-21(22)25-27(28(26)39(35,36)37)31(19-8-2-1-3-9-19)24-13-7-6-12-23(24)30-25;/h1-17H,(H2,32,33,34,35,36,37);/q;+1/p-1
• InChIKey: WORJHAQCTLEJBQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-11-sulfonate
• IUPAC Traditional name: potassium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-11-sulfonate
• Synonyms: AZOCARMINE G

Database IDs

• CAS Number: 25641-18-3
• EC Number: 247-157-3
• PubChem SID: 162095372
• PubChem CID: 160107

CALCULATED PROPERTIES

• Acid pKa: -3.2421954
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.882111
• LogD (pH = 7.4): 1.882106
• Log P: 2.3573453
• Molar Refractivity: 153.8459 cm^3
• Polarizability: 61.26806 Å^3
• Polar Surface Area: 143.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213044

MP Biomedicals Rare Chemical collection