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

• ChemBase编号: 83955
• 分子式: C25H19N3O3S
• 平均质量: 441.50166
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: {1-[(3-methylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(quinolin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• IUPAC传统名: {1-[(3-methylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(quinolin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• 别名: 3-(4-nitrophenyl)-3-oxo-2-quinolinium-1-yl-1-(3-toluidino)prop-1-ene-1-thiolate

登记号

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

理论计算性质

• Acid pKa: 5.3940706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3576087
• LogD (pH = 7.4): 0.58533216
• Log P: 1.6767805
• 摩尔折射率: 141.6806 cm^3
• 极化性: 49.898735 Å^3
• 极化表面积: 78.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true