trimethyl[1-oxo-1-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)propan-2-yl]azanium iodide

• ChemBase编号: 201180
• 分子式: C16H30INO2
• 平均质量: 395.31937
• 单一同位素质量: 395.13212721
• SMILES: C12(C(C(CC1OC(=O)C([N+](C)(C)C)C)CC2)(C)C)C.[I-]
• Canonical SMILES: O=C(C([N+](C)(C)C)C)OC1CC2C(C1(C)CC2)(C)C.[I-]
• InChI: InChI=1S/C16H30NO2.HI/c1-11(17(5,6)7)14(18)19-13-10-12-8-9-16(13,4)15(12,2)3;/h11-13H,8-10H2,1-7H3;1H/q+1;/p-1
• InChIKey: XLHOSBQBAMBEDQ-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164257090
• PubChem CID: 52993895

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.2714906
• LogD (pH = 7.4): -1.2714906
• Log P: -1.2714906
• 摩尔折射率: 88.3023 cm^3
• 极化性: 30.967875 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 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