trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propoxy}propyl)azanium dihydrate dichloride

• ChemBase编号: 244589
• 分子式: C14H34Cl2N2O6
• 平均质量: 397.33556
• 单一同位素质量: 396.17939218
• SMILES: C(=O)(CC[N+](C)(C)C)OCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-].O.O
• Canonical SMILES: O=C(OCC[N+](C)(C)C)CCOC(=O)CC[N+](C)(C)C.O.O.[Cl-].[Cl-]
• InChI: InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-7-13(17)19-11-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
• InChIKey: IOXJYIZNTKYAHL-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propoxy}propyl)azanium dihydrate dichloride
• IUPAC传统名: trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylammonio)ethoxy]propoxy}propyl)azanium dihydrate dichloride
• 别名: trimethyl(3-oxo-3-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propoxy}propyl)azanium dihydrate dichloride

登记号

• MDL号: MFCD22628552
• PubChem SID: 164300499
• PubChem CID: 71757545

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -8.394079
• LogD (pH = 7.4): -8.394079
• Log P: -8.394079
• 摩尔折射率: 100.9406 cm^3
• 极化性: 31.004166 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: true

分子性质

理化性质

• 疏水性(logP): -6.874

产品相关信息

• 纯度: 95%