[(2-hydroxy-4,5-dimethylphenyl)methyl]trimethylazanium iodide

• ChemBase编号: 55700
• 分子式: C12H20INO
• 平均质量: 321.19777
• 单一同位素质量: 321.05896227
• SMILES: c1c(c(cc(c1O)C[N+](C)(C)C)C)C.[I-]
• Canonical SMILES: Oc1cc(C)c(cc1C[N+](C)(C)C)C.[I-]
• InChI: InChI=1S/C12H19NO.HI/c1-9-6-11(8-13(3,4)5)12(14)7-10(9)2;/h6-7H,8H2,1-5H3;1H
• InChIKey: XQBKFRHIUXBEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-hydroxy-4,5-dimethylphenyl)methyl]trimethylazanium iodide
• IUPAC传统名: [(2-hydroxy-4,5-dimethylphenyl)methyl]trimethylazanium iodide
• 别名: (2-Hydroxy-4,5-dimethylphenyl)-N,N,N-trimethylmethanaminium iodide

登记号

• MDL号: MFCD19103283
• PubChem SID: 162060463
• PubChem CID: 56773706

理论计算性质

• Acid pKa: 9.294816
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.5162321
• LogD (pH = 7.4): -1.1278037
• Log P: -1.5244166
• 摩尔折射率: 72.5776 cm^3
• 极化性: 23.293232 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false