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

• ChemBase编号: 83961
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: [n+]1(ccccc1)/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+]1ccccc1)/[S-]
• InChI: InChI=1S/C22H19N3O3S/c1-15-6-11-19(16(2)14-15)23-22(29)20(24-12-4-3-5-13-24)21(26)17-7-9-18(10-8-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)
• InChIKey: AYFZRHHEBAILKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,4-dimethylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(pyridin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• IUPAC传统名: {1-[(2,4-dimethylphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-(pyridin-1-ium-1-yl)prop-1-en-1-yl}sulfanide
• 别名: 1-(2,4-dimethylanilino)-3-(4-nitrophenyl)-3-oxo-2-pyridinium-1-ylprop-1-ene-1-thiolate

登记号

• MDL号: MFCD00180344
• PubChem SID: 162071077
• PubChem CID: 5921496

理论计算性质

• Acid pKa: 5.3100934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81081325
• LogD (pH = 7.4): 0.071317315
• Log P: 1.171324
• 摩尔折射率: 130.3941 cm^3
• 极化性: 44.12409 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