7-[4-(4-aminobenzamido)benzamido]-4-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 109287
• Molecular Formular: C24H19N3O6S
• Molecular Mass: 477.48916
• Monoisotopic Mass: 477.09945634
• SMILES: Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccc2c(O)cc(cc2c1)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
• InChI: InChI=1S/C24H19N3O6S/c25-17-5-1-14(2-6-17)23(29)26-18-7-3-15(4-8-18)24(30)27-19-9-10-21-16(11-19)12-20(13-22(21)28)34(31,32)33/h1-13,28H,25H2,(H,26,29)(H,27,30)(H,31,32,33)
• InChIKey: ZRLIGKOKBJUIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(4-aminobenzamido)benzamido]-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 7-[4-(4-aminobenzamido)benzamido]-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 6-(P-(P-AMINOBENZAMIDO)BENZAMIDO)-1-NAPHTHOL-3-SULFONIC ACID, TECH

Database IDs

• CAS Number: 91-45-2
• PubChem SID: 162094763
• PubChem CID: 219925

CALCULATED PROPERTIES

• Acid pKa: -2.1881795
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.9259397
• LogD (pH = 7.4): 0.7954298
• Log P: 2.970112
• Molar Refractivity: 130.879 cm^3
• Polarizability: 49.37828 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210471

MP Biomedicals Rare Chemical collection