{1-[(2,4-dimethylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-[4-(propan-2-yl)pyridin-1-ium-1-yl]prop-1-en-1-yl}sulfanide

• ChemBase ID: 83965
• Molecular Formular: C25H25N3O3S
• Molecular Mass: 447.5493
• Monoisotopic Mass: 447.16166268
• SMILES: [n+]1(ccc(cc1)C(C)C)/C(=C(\Nc1ccc(cc1C)C)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)C)N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccc(cc1)C(C)C)/[S-]
• InChI: InChI=1S/C25H25N3O3S/c1-16(2)19-11-13-27(14-12-19)23(24(29)20-6-8-21(9-7-20)28(30)31)25(32)26-22-10-5-17(3)15-18(22)4/h5-16H,1-4H3,(H-,26,29,32)
• InChIKey: YUGUWXRCOXBWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2,4-dimethylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-[4-(propan-2-yl)pyridin-1-ium-1-yl]prop-1-en-1-yl}sulfanide
• IUPAC Traditional name: {1-[(2,4-dimethylphenyl)amino]-2-(4-isopropylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl}sulfanide
• Synonyms: 1-(2,4-dimethylanilino)-2-(4-isopropylpyridinium-1-yl)-3-(4-nitrophenyl)-3-oxoprop-1-ene-1-thiolate

Database IDs

• MDL Number: MFCD00180349
• PubChem SID: 162071081
• PubChem CID: 5913054

CALCULATED PROPERTIES

• Acid pKa: 5.4084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.103961
• LogD (pH = 7.4): 1.3264961
• Log P: 2.4163332
• Molar Refractivity: 144.5849 cm^3
• Polarizability: 49.57144 Å^3
• Polar Surface Area: 78.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true