1-{[2,4,6-trimethyl-3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dichloride

• ChemBase编号: 81440
• 分子式: C21H24Cl2N2
• 平均质量: 375.33466
• 单一同位素质量: 374.13165414
• SMILES: [n+]1(ccccc1)Cc1c(c(c(cc1C)C)C[n+]1ccccc1)C.[Cl-].[Cl-]
• Canonical SMILES: Cc1c(C[n+]2ccccc2)c(C)cc(c1C[n+]1ccccc1)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H24N2.2ClH/c1-17-14-18(2)21(16-23-12-8-5-9-13-23)19(3)20(17)15-22-10-6-4-7-11-22;;/h4-14H,15-16H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: VOTKNOOXOHDBLS-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1-{[2,4,6-trimethyl-3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dichloride
• IUPAC传统名: 1-{[2,4,6-trimethyl-3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dichloride
• 别名: 1-[2,4,6-trimethyl-3-(pyridinium-1-ylmethyl)benzyl]pyridinium dichloride

登记号

• MDL号: MFCD00278694
• PubChem SID: 162068559
• PubChem CID: 2777331

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -3.3596253
• LogD (pH = 7.4): -3.3596253
• Log P: -3.3596253
• 摩尔折射率: 98.4038 cm^3
• 极化性: 37.07677 Å^3
• 极化表面积: 7.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true