dimethyl[2-(2-methylpropoxy)-2-oxoethyl][2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]azanium bromide

• ChemBase编号: 194399
• 分子式: C20H38BrNO3
• 平均质量: 420.42462
• 单一同位素质量: 419.20350608
• SMILES: C12(C(C(CC1OCC[N+](CC(=O)OCC(C)C)(C)C)CC2)(C)C)C.[Br-]
• Canonical SMILES: CC(COC(=O)C[N+](CCOC1CC2C(C1(C)CC2)(C)C)(C)C)C.[Br-]
• InChI: InChI=1S/C20H38NO3.BrH/c1-15(2)14-24-18(22)13-21(6,7)10-11-23-17-12-16-8-9-20(17,5)19(16,3)4;/h15-17H,8-14H2,1-7H3;1H/q+1;/p-1
• InChIKey: AURHZWHAPUBUDB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-methylpropoxy)-2-oxoethyl][2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]azanium bromide
• IUPAC传统名: dimethyl[2-(2-methylpropoxy)-2-oxoethyl][2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]azanium bromide

登记号

• PubChem SID: 164250309
• PubChem CID: 44657654

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.64292717
• LogD (pH = 7.4): -0.64292717
• Log P: -0.64292717
• 摩尔折射率: 108.5961 cm^3
• 极化性: 39.02678 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 9
• 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