{1-[(3-methylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(quinolin-1-ium-1-yl)prop-1-en-1-yl}sulfanide

• ChemBase ID: 83955
• Molecular Formular: C25H19N3O3S
• Molecular Mass: 441.50166
• Monoisotopic Mass: 441.11471248
• SMILES: [n+]1(cccc2ccccc12)/C(=C(\Nc1cc(ccc1)C)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1cccc(c1)N/C(=C(\[n+]1cccc2c1cccc2)/C(=O)c1ccc(cc1)[N+](=O)[O-])/[S-]
• InChI: InChI=1S/C25H19N3O3S/c1-17-6-4-9-20(16-17)26-25(32)23(24(29)19-11-13-21(14-12-19)28(30)31)27-15-5-8-18-7-2-3-10-22(18)27/h2-16H,1H3,(H-,26,29,32)
• InChIKey: XHBNZUAMINOLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-methylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(quinolin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• IUPAC Traditional name: {1-[(3-methylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(quinolin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• Synonyms: 3-(4-nitrophenyl)-3-oxo-2-quinolinium-1-yl-1-(3-toluidino)prop-1-ene-1-thiolate

Database IDs

• MDL Number: MFCD00831486
• PubChem SID: 162071071
• PubChem CID: 5709381

CALCULATED PROPERTIES

• Acid pKa: 5.3940706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3576087
• LogD (pH = 7.4): 0.58533216
• Log P: 1.6767805
• Molar Refractivity: 141.6806 cm^3
• Polarizability: 49.898735 Å^3
• Polar Surface Area: 78.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true