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

• ChemBase编号: 184934
• 分子式: C21H40BrN
• 平均质量: 386.453
• 单一同位素质量: 385.23441229
• SMILES: C12C(=CCC(C1(C)C)C2)C[N+](CCCCCCCCC)(C)C.[Br-]
• Canonical SMILES: CCCCCCCCC[N+](CC1=CCC2CC1C2(C)C)(C)C.[Br-]
• InChI: InChI=1S/C21H40N.BrH/c1-6-7-8-9-10-11-12-15-22(4,5)17-18-13-14-19-16-20(18)21(19,2)3;/h13,19-20H,6-12,14-17H2,1-5H3;1H/q+1;/p-1
• InChIKey: PHCVAAZRPFOBMX-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)dimethylnonylazanium bromide
• IUPAC传统名: ({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)dimethylnonylazanium bromide

登记号

• PubChem SID: 164240844
• PubChem CID: 44656482

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.6140425
• LogD (pH = 7.4): 1.6140425
• Log P: 1.6140425
• 摩尔折射率: 111.016 cm^3
• 极化性: 39.250977 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 10
• 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: Rare Derivatives of Natural Compounds