[2-(4-methoxyphenyl)ethyl]trimethylazanium iodide

• ChemBase编号: 112122
• 分子式: C12H20INO
• 平均质量: 321.19777
• 单一同位素质量: 321.05896227
• SMILES: [I-].COc1ccc(CC[N+](C)(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C12H20NO.HI/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;/h5-8H,9-10H2,1-4H3;1H/q+1;/p-1
• InChIKey: UIPKXIBGSRZQKU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl]trimethylazanium iodide
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl]trimethylazanium iodide
• 别名: O-METHYL CANDICINE IODIDE

登记号

• CAS号: 27946-67-4
• PubChem SID: 162097370
• PubChem CID: 24191564

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.116704
• LogD (pH = 7.4): -2.116704
• Log P: -2.116704
• 摩尔折射率: 71.7325 cm^3
• 极化性: 23.453253 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222656

MP Biomedicals Rare Chemical collection