3-methyl-1-(1-phenylethenyl)pyridin-1-ium bromide

• ChemBase编号: 83331
• 分子式: C14H14BrN
• 平均质量: 276.17166
• 单一同位素质量: 275.03096145
• SMILES: [n+]1(cc(ccc1)C)C(=C)c1ccccc1.[Br-]
• Canonical SMILES: Cc1ccc[n+](c1)C(=C)c1ccccc1.[Br-]
• InChI: InChI=1S/C14H14N.BrH/c1-12-7-6-10-15(11-12)13(2)14-8-4-3-5-9-14;/h3-11H,2H2,1H3;1H/q+1;/p-1
• InChIKey: LMGFLNOTZIHXDF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-phenylethenyl)pyridin-1-ium bromide
• IUPAC传统名: 3-methyl-1-(1-phenylethenyl)pyridin-1-ium bromide
• 别名: 3-methyl-1-(1-phenylvinyl)pyridinium bromide

登记号

• MDL号: MFCD00831171
• PubChem SID: 162070450
• PubChem CID: 2780096

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.72969466
• LogD (pH = 7.4): -0.72969466
• Log P: -0.72969466
• 摩尔折射率: 64.473 cm^3
• 极化性: 24.623959 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