1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide

• ChemBase编号: 269817
• 分子式: C10H12IN3O2
• 平均质量: 333.12565
• 单一同位素质量: 332.99742464
• SMILES: N1C(=O)C(NC1=O)(c1cc[n+](cc1)C)C.[I-]
• Canonical SMILES: O=C1NC(=O)NC1(C)c1cc[n+](cc1)C.[I-]
• InChI: InChI=1S/C10H11N3O2.HI/c1-10(8(14)11-9(15)12-10)7-3-5-13(2)6-4-7;/h3-6H,1-2H3,(H-,11,12,14,15);1H
• InChIKey: LHBBIEQWDHIVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide
• IUPAC传统名: 1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide
• 别名: 1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide

登记号

• MDL号: MFCD17480358
• PubChem SID: 164325727
• PubChem CID: 54592568

理论计算性质

• Acid pKa: 9.715314
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -4.242092
• LogD (pH = 7.4): -4.2441382
• Log P: -4.242066
• 摩尔折射率: 54.1158 cm^3
• 极化性: 20.533796 Å^3
• 极化表面积: 62.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 209 - 211°C
• 疏水性(logP): -5.295

产品相关信息

• 纯度: 95%