(2-hydroxyethyl)dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium chloride

• ChemBase编号: 82063
• 分子式: C16H32ClNO3
• 平均质量: 321.88318
• 单一同位素质量: 321.20707157
• SMILES: O(C1C(CCC(C1)C)C(C)C)C(=O)C[N+](CCO)(C)C.[Cl-]
• Canonical SMILES: OCC[N+](CC(=O)OC1CC(C)CCC1C(C)C)(C)C.[Cl-]
• InChI: InChI=1S/C16H32NO3.ClH/c1-12(2)14-7-6-13(3)10-15(14)20-16(19)11-17(4,5)8-9-18;/h12-15,18H,6-11H2,1-5H3;1H/q+1;/p-1
• InChIKey: QKDYCKGYDNRAMT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-hydroxyethyl)dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium chloride
• IUPAC传统名: (2-hydroxyethyl)({2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl})dimethylazanium chloride
• 别名: (2-hydroxyethyl){2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}dimethylammonium chloride

登记号

• MDL号: MFCD00526262
• PubChem SID: 162069182
• PubChem CID: 2778047

理论计算性质

• Acid pKa: 13.967678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8555416
• LogD (pH = 7.4): -1.8555393
• Log P: -1.8555416
• 摩尔折射率: 92.2317 cm^3
• 极化性: 32.318214 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true