1-[(pentamethylphenyl)methyl]pyridin-1-ium chloride

• ChemBase编号: 80858
• 分子式: C17H22ClN
• 平均质量: 275.81628
• 单一同位素质量: 275.14407739
• SMILES: [n+]1(ccccc1)Cc1c(c(c(c(c1C)C)C)C)C.[Cl-]
• Canonical SMILES: Cc1c(C[n+]2ccccc2)c(C)c(c(c1C)C)C.[Cl-]
• InChI: InChI=1S/C17H22N.ClH/c1-12-13(2)15(4)17(16(5)14(12)3)11-18-9-7-6-8-10-18;/h6-10H,11H2,1-5H3;1H/q+1;/p-1
• InChIKey: SLAIAGQUIJSDJU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(pentamethylphenyl)methyl]pyridin-1-ium chloride
• IUPAC传统名: 1-[(pentamethylphenyl)methyl]pyridin-1-ium chloride
• 别名: 1-(2,3,4,5,6-pentamethylbenzyl)pyridinium chloride

登记号

• MDL号: MFCD01566047
• PubChem SID: 162067977
• PubChem CID: 2776671

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.103785
• LogD (pH = 7.4): 1.103785
• Log P: 1.103785
• 摩尔折射率: 79.8751 cm^3
• 极化性: 29.910284 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true