[2-(benzoyloxy)ethyl][2-(decyloxy)-2-oxoethyl]dimethylazanium chloride

• ChemBase编号: 82067
• 分子式: C23H38ClNO4
• 平均质量: 428.00512
• 单一同位素质量: 427.24893638
• SMILES: [N+](CCOC(=O)c1ccccc1)(CC(=O)OCCCCCCCCCC)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCOC(=O)C[N+](CCOC(=O)c1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C23H38NO4.ClH/c1-4-5-6-7-8-9-10-14-18-27-22(25)20-24(2,3)17-19-28-23(26)21-15-12-11-13-16-21;/h11-13,15-16H,4-10,14,17-20H2,1-3H3;1H/q+1;/p-1
• InChIKey: CRLWBTYDCFYQOU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(benzoyloxy)ethyl][2-(decyloxy)-2-oxoethyl]dimethylazanium chloride
• IUPAC传统名: [2-(benzoyloxy)ethyl][2-(decyloxy)-2-oxoethyl]dimethylazanium chloride
• 别名: 2-{1-[2-(decyloxy)-2-oxoethyl]-1,1-dimethylammonio}ethyl benzoate chloride

登记号

• MDL号: MFCD00526270
• PubChem SID: 162069186
• PubChem CID: 2778057

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4482191
• LogD (pH = 7.4): 1.4482191
• Log P: 1.4482191
• 摩尔折射率: 124.3493 cm^3
• 极化性: 44.59883 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: true