{[4-(methoxycarbonyl)phenyl]methyl}[2-({[4-(methoxycarbonyl)phenyl]methyl}dimethylazaniumyl)ethyl]dimethylazanium dibromide

• ChemBase编号: 82070
• 分子式: C24H34Br2N2O4
• 平均质量: 574.34576
• 单一同位素质量: 572.08853158
• SMILES: [N+](CC[N+](Cc1ccc(cc1)C(=O)OC)(C)C)(Cc1ccc(cc1)C(=O)OC)(C)C.[Br-].[Br-]
• Canonical SMILES: COC(=O)c1ccc(cc1)C[N+](CC[N+](Cc1ccc(cc1)C(=O)OC)(C)C)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C24H34N2O4.2BrH/c1-25(2,17-19-7-11-21(12-8-19)23(27)29-5)15-16-26(3,4)18-20-9-13-22(14-10-20)24(28)30-6;;/h7-14H,15-18H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: CQUMRFGCWWZTQW-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: {[4-(methoxycarbonyl)phenyl]methyl}[2-({[4-(methoxycarbonyl)phenyl]methyl}dimethylazaniumyl)ethyl]dimethylazanium dibromide
• IUPAC传统名: {[4-(methoxycarbonyl)phenyl]methyl}[2-({[4-(methoxycarbonyl)phenyl]methyl}dimethylaminio)ethyl]dimethylazanium dibromide
• 别名: methyl 4-{[1-(2-{1-[4-(methoxycarbonyl)benzyl]-1,1-dimethylammonio}ethyl)-1,1-dimethylammonio]methyl}benzoate dibromide

登记号

• MDL号: MFCD00526279
• PubChem SID: 162069189
• PubChem CID: 2778063

理论计算性质

• Acid pKa: 15.8848715
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.6599593
• LogD (pH = 7.4): -4.659959
• Log P: -4.6599593
• 摩尔折射率: 143.1102 cm^3
• 极化性: 46.39848 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false