(2-hydroxy-11-methoxy-11-oxoundecyl)trimethylazanium iodide

• ChemBase编号: 182431
• 分子式: C15H32INO3
• 平均质量: 401.32395
• 单一同位素质量: 401.14269189
• SMILES: [N+](CC(O)CCCCCCCCC(=O)OC)(C)(C)C.[I-]
• Canonical SMILES: COC(=O)CCCCCCCCC(C[N+](C)(C)C)O.[I-]
• InChI: InChI=1S/C15H32NO3.HI/c1-16(2,3)13-14(17)11-9-7-5-6-8-10-12-15(18)19-4;/h14,17H,5-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: CKQSXUTVHGRWHG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (2-hydroxy-11-methoxy-11-oxoundecyl)trimethylazanium iodide
• IUPAC传统名: (2-hydroxy-11-methoxy-11-oxoundecyl)trimethylazanium iodide

登记号

• PubChem SID: 164238341
• PubChem CID: 44657446

理论计算性质

• Acid pKa: 13.493564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7855387
• LogD (pH = 7.4): -1.7855321
• Log P: -1.7855388
• 摩尔折射率: 89.7783 cm^3
• 极化性: 31.204296 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds