1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide

• ChemBase编号: 240138
• 分子式: C12H14Br2N2
• 平均质量: 346.06096
• 单一同位素质量: 343.95237246
• SMILES: [n+]1(CC[n+]2ccccc2)ccccc1.[Br-].[Br-]
• Canonical SMILES: c1cc[n+](cc1)CC[n+]1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C12H14N2.2BrH/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;/h1-10H,11-12H2;2*1H/q+2;;/p-2
• InChIKey: DMEHMWWKTXHHMO-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide
• IUPAC传统名: 1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide
• 别名: 1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide

登记号

• MDL号: MFCD00032031
• PubChem SID: 164296048
• PubChem CID: 70157

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -6.547115
• LogD (pH = 7.4): -6.547115
• Log P: -6.547115
• 摩尔折射率: 58.144 cm^3
• 极化性: 22.16714 Å^3
• 极化表面积: 7.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -6.485

产品相关信息

• 纯度: 95%