(5-methoxy-5-oxopentyl)trimethylazanium chloride

• ChemBase编号: 82188
• 分子式: C9H20ClNO2
• 平均质量: 209.7136
• 单一同位素质量: 209.11825657
• SMILES: [N+](CCCCC(=O)OC)(C)(C)C.[Cl-]
• Canonical SMILES: COC(=O)CCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C9H20NO2.ClH/c1-10(2,3)8-6-5-7-9(11)12-4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: MRWJMLKZQXCKNE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (5-methoxy-5-oxopentyl)trimethylazanium chloride
• IUPAC传统名: (5-methoxy-5-oxopentyl)trimethylazanium chloride
• 别名: 5-methoxy-N,N,N-trimethyl-5-oxopentan-1-aminium chloride

登记号

• MDL号: MFCD01570275
• PubChem SID: 162069307
• PubChem CID: 2778207

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.3780472
• LogD (pH = 7.4): -3.3780472
• Log P: -3.3780472
• 摩尔折射率: 60.8108 cm^3
• 极化性: 19.536444 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true