dimethyl[2-oxo-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl][2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]azanium chloride

• ChemBase编号: 186901
• 分子式: C26H46ClNO3
• 平均质量: 456.10134
• 单一同位素质量: 455.31662202
• SMILES: C12(C(C(CC1OC(=O)C[N+](CCOC1C3(C(C(C1)CC3)(C)C)C)(C)C)CC2)(C)C)C.[Cl-]
• Canonical SMILES: O=C(C[N+](CCOC1CC2C(C1(C)CC2)(C)C)(C)C)OC1CC2C(C1(C)CC2)(C)C.[Cl-]
• InChI: InChI=1S/C26H46NO3.ClH/c1-23(2)18-9-11-25(23,5)20(15-18)29-14-13-27(7,8)17-22(28)30-21-16-19-10-12-26(21,6)24(19,3)4;/h18-21H,9-17H2,1-8H3;1H/q+1;/p-1
• InChIKey: MZFXJSDEXLBSAD-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164242811
• PubChem CID: 44655143

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6208046
• LogD (pH = 7.4): 0.6208046
• Log P: 0.6208046
• 摩尔折射率: 131.9049 cm^3
• 极化性: 48.620697 Å^3
• 极化表面积: 35.53 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: Cl-
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds