trimethyl[2-({8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl}oxy)ethyl]azanium dichloride

• ChemBase编号: 177838
• 分子式: C18H38Cl2N2O4
• 平均质量: 417.41132
• 单一同位素质量: 416.22086307
• SMILES: C(CCCC(=O)OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
• Canonical SMILES: O=C(OCC[N+](C)(C)C)CCCCCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C18H38N2O4.2ClH/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: MGNXGLROGDRCGJ-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: trimethyl[2-({8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl}oxy)ethyl]azanium dichloride
• IUPAC传统名: trimethyl[2-({8-oxo-8-[2-(trimethylammonio)ethoxy]octanoyl}oxy)ethyl]azanium dichloride
• 别名: 2,2'-[(1,8-Dioxo-1,8-octanediyl)bis(oxy)]bis[N,N,N-trimethylethanaminium Dichloride; Suberylcholine Chloride; Suberyl Dicholine Dichloride

登记号

• CAS号: 100930-12-9
• PubChem SID: 164233748
• PubChem CID: 20055577

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -6.615804
• LogD (pH = 7.4): -6.615804
• Log P: -6.615804
• 摩尔折射率: 119.3446 cm^3
• 极化性: 38.349026 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S688760

Agonist binding to the Torpedo acetylcholine receptor.

参考文献

• Dunn, S.M. J., et al.: Biochem., 36, 3854 (1997)