[2-(4-chlorobenzoyloxy)ethyl]dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium chloride

• ChemBase编号: 82066
• 分子式: C23H35Cl2NO4
• 平均质量: 460.4343
• 单一同位素质量: 459.19431397
• SMILES: O(C1C(CCC(C1)C)C(C)C)C(=O)C[N+](CCOC(=O)c1ccc(cc1)Cl)(C)C.[Cl-]
• Canonical SMILES: CC1CCC(C(C1)OC(=O)C[N+](CCOC(=O)c1ccc(cc1)Cl)(C)C)C(C)C.[Cl-]
• InChI: InChI=1S/C23H35ClNO4.ClH/c1-16(2)20-11-6-17(3)14-21(20)29-22(26)15-25(4,5)12-13-28-23(27)18-7-9-19(24)10-8-18;/h7-10,16-17,20-21H,6,11-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: YZTGZQMOCKSEQT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(4-chlorobenzoyloxy)ethyl]dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium chloride
• IUPAC传统名: [2-(4-chlorobenzoyloxy)ethyl]({2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl})dimethylazanium chloride
• 别名: 2-(1-{2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-1,1-dimethylammonio)ethyl 4-chlorobenzoate chloride

登记号

• MDL号: MFCD00526267
• PubChem SID: 162069185
• PubChem CID: 2778055

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2438029
• LogD (pH = 7.4): 1.2438029
• Log P: 1.2438029
• 摩尔折射率: 126.8585 cm^3
• 极化性: 45.751865 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true