1-methyl-2-[2-(trimethylazaniumyl)ethyl]pyridin-1-ium diiodide

• ChemBase编号: 78747
• 分子式: C11H20I2N2
• 平均质量: 434.09884
• 单一同位素质量: 433.97159465
• SMILES: [n+]1(ccccc1CC[N+](C)(C)C)C.[I-].[I-]
• Canonical SMILES: C[n+]1ccccc1CC[N+](C)(C)C.[I-].[I-]
• InChI: InChI=1S/C11H20N2.2HI/c1-12-9-6-5-7-11(12)8-10-13(2,3)4;;/h5-7,9H,8,10H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: ITSSWBLWEGIADA-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[2-(trimethylazaniumyl)ethyl]pyridin-1-ium diiodide
• IUPAC传统名: 1-methyl-2-[2-(trimethylaminio)ethyl]pyridin-1-ium diiodide
• 别名: 1-methyl-2-[2-(1,1,1-trimethylammonio)ethyl]pyridinium diiodide

登记号

• MDL号: MFCD00111249
• PubChem SID: 162043510
• PubChem CID: 134624

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -7.5560994
• LogD (pH = 7.4): -7.5560994
• Log P: -7.5560994
• 摩尔折射率: 68.9395 cm^3
• 极化性: 22.054087 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true