1-({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)-1-methylpiperidin-1-ium iodide

• ChemBase编号: 181010
• 分子式: C16H28IN
• 平均质量: 361.30469
• 单一同位素质量: 361.1266479
• SMILES: C12C(=CCC(C1(C)C)C2)C[N+]1(C)CCCCC1.[I-]
• Canonical SMILES: C[N+]1(CCCCC1)CC1=CCC2CC1C2(C)C.[I-]
• InChI: InChI=1S/C16H28N.HI/c1-16(2)14-8-7-13(15(16)11-14)12-17(3)9-5-4-6-10-17;/h7,14-15H,4-6,8-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZXVFITUZOPXJMC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)-1-methylpiperidin-1-ium iodide
• IUPAC传统名: 1-({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)-1-methylpiperidin-1-ium iodide

登记号

• PubChem SID: 164236920
• PubChem CID: 15926130

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.0823337
• LogD (pH = 7.4): -1.0823337
• Log P: -1.0823337
• 摩尔折射率: 86.2794 cm^3
• 极化性: 29.275398 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 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