({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)(heptyl)dimethylazanium bromide

• ChemBase编号: 182961
• 分子式: C19H36BrN
• 平均质量: 358.39984
• 单一同位素质量: 357.20311216
• SMILES: C12C(=CCC(C1(C)C)C2)C[N+](CCCCCCC)(C)C.[Br-]
• Canonical SMILES: CCCCCCC[N+](CC1=CCC2CC1C2(C)C)(C)C.[Br-]
• InChI: InChI=1S/C19H36N.BrH/c1-6-7-8-9-10-13-20(4,5)15-16-11-12-17-14-18(16)19(17,2)3;/h11,17-18H,6-10,12-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: IZKIYSMZJJBZMW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: ({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)(heptyl)dimethylazanium bromide
• IUPAC传统名: ({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)(heptyl)dimethylazanium bromide

登记号

• PubChem SID: 164238871
• PubChem CID: 14552681

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.7249052
• LogD (pH = 7.4): 0.7249052
• Log P: 0.7249052
• 摩尔折射率: 101.814 cm^3
• 极化性: 35.5572 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Derivatives & analogs of Natural Compounds