2-chloro-6-methyl-3-(2-methylphenyl)quinolin-1-ium hydrogen sulfate

• ChemBase编号: 84157
• 分子式: C17H16ClNO4S
• 平均质量: 365.83124
• 单一同位素质量: 365.04885668
• SMILES: [nH+]1c(c(cc2cc(ccc12)C)c1ccccc1C)Cl.S(=O)(=O)([O-])O
• Canonical SMILES: [O-]S(=O)(=O)O.Cc1ccc2c(c1)cc(c([nH+]2)Cl)c1ccccc1C
• InChI: InChI=1S/C17H14ClN.H2O4S/c1-11-7-8-16-13(9-11)10-15(17(18)19-16)14-6-4-3-5-12(14)2;1-5(2,3)4/h3-10H,1-2H3;(H2,1,2,3,4)
• InChIKey: GABYTYIMMJPHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methyl-3-(2-methylphenyl)quinolin-1-ium hydrogen sulfate
• IUPAC传统名: 2-chloro-6-methyl-3-(2-methylphenyl)quinolin-1-ium hydrogensulfate
• 别名: 2-chloro-6-methyl-3-(2-methylphenyl)quinolinium hydrogen sulphate

登记号

• MDL号: MFCD08445523
• PubChem SID: 162071273
• PubChem CID: 2781552

理论计算性质

• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 5.629187
• LogD (pH = 7.4): 5.6291904
• Log P: 5.6291904
• 摩尔折射率: 81.512 cm^3
• 极化性: 33.843037 Å^3
• 极化表面积: 14.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false