1-methyl-1-(6-methylhept-5-en-2-yl)piperidin-1-ium iodide

• ChemBase编号: 193436
• 分子式: C14H28IN
• 平均质量: 337.28329
• 单一同位素质量: 337.1266479
• SMILES: [N+]1(C(CCC=C(C)C)C)(C)CCCCC1.[I-]
• Canonical SMILES: CC([N+]1(C)CCCCC1)CCC=C(C)C.[I-]
• InChI: InChI=1S/C14H28N.HI/c1-13(2)9-8-10-14(3)15(4)11-6-5-7-12-15;/h9,14H,5-8,10-12H2,1-4H3;1H/q+1;/p-1
• InChIKey: CPXUJGJYCGDKCZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(6-methylhept-5-en-2-yl)piperidin-1-ium iodide
• IUPAC传统名: 1-methyl-1-(6-methylhept-5-en-2-yl)piperidin-1-ium iodide

登记号

• PubChem SID: 164249346
• PubChem CID: 44660074

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.61075
• LogD (pH = 7.4): -0.61075
• Log P: -0.61075
• 摩尔折射率: 80.9367 cm^3
• 极化性: 27.065458 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 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