1-methyl-4-[(E)-2-(1-methyl-1H-indol-3-yl)ethenyl]pyridin-1-ium iodide

• ChemBase编号: 119354
• 分子式: C17H17IN2
• 平均质量: 376.23475
• 单一同位素质量: 376.04364655
• SMILES: n1(cc(c2c1cccc2)/C=C/c1cc[n+](cc1)C)C.[I-]
• Canonical SMILES: C[n+]1ccc(cc1)/C=C/c1cn(c2c1cccc2)C.[I-]
• InChI: InChI=1S/C17H17N2.HI/c1-18-11-9-14(10-12-18)7-8-15-13-19(2)17-6-4-3-5-16(15)17;/h3-13H,1-2H3;1H/q+1;/p-1
• InChIKey: QKSVNOXBAYSRQY-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(E)-2-(1-methyl-1H-indol-3-yl)ethenyl]pyridin-1-ium iodide
• IUPAC传统名: 1-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium iodide
• 别名: (E)-1-methyl-4-(2-(1-methyl-1H-indol-3-yl)vinyl)pyridin-1-ium iodide

登记号

• PubChem SID: 162108058
• PubChem CID: 44656466

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.52551585
• LogD (pH = 7.4): -0.52551585
• Log P: -0.52551585
• 摩尔折射率: 81.4945 cm^3
• 极化性: 31.73395 Å^3
• 极化表面积: 8.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-