disodium 3-[2-(3,5-dimethylphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 138760
• Molecular Formular: C20H17N3Na2O8S2
• Molecular Mass: 537.47382
• Monoisotopic Mass: 537.02524508
• SMILES: Cc1cc(cc(c1)/N=N/c1c(cc2cc(cc(c2c1O)NC(=O)C)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1cc(C)cc(c1)C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H19N3O8S2.2Na/c1-10-4-11(2)6-14(5-10)22-23-19-17(33(29,30)31)8-13-7-15(32(26,27)28)9-16(21-12(3)24)18(13)20(19)25;;/h4-9,25H,1-3H3,(H,21,24)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
• InChIKey: YPMGZEDBTICVDE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(3,5-dimethylphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-[2-(3,5-dimethylphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonate
• Synonyms: Acid Red 40; 酸性红 40

Database IDs

• CAS Number: 12167-45-2
• MDL Number: MFCD00003953
• PubChem SID: 162233011
• PubChem CID: 71310178
• Color Index Number: 18070

CALCULATED PROPERTIES

• Acid pKa: -2.8247993
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.0613768
• LogD (pH = 7.4): -1.0615017
• Log P: -0.2683153
• Molar Refractivity: 122.7551 cm^3
• Polarizability: 47.19168 Å^3
• Polar Surface Area: 188.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C20H17N3Na2O8S2