1-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide

• ChemBase编号: 280997
• 分子式: C9H14IN3O3
• 平均质量: 339.13023
• 单一同位素质量: 339.00798932
• SMILES: n1(C(=O)N(CC(=O)OC)C)c[n+](cc1)C.[I-]
• Canonical SMILES: COC(=O)CN(C(=O)n1cc[n+](c1)C)C.[I-]
• InChI: InChI=1S/C9H14N3O3.HI/c1-10-4-5-12(7-10)9(14)11(2)6-8(13)15-3;/h4-5,7H,6H2,1-3H3;1H/q+1;/p-1
• InChIKey: UXVOBCVNFAGLGM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide
• IUPAC传统名: 3-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-1-methylimidazol-1-ium iodide
• 别名: 1-{[(2-methoxy-2-oxoethyl)(methyl)amino]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

登记号

• MDL号: MFCD11099739
• PubChem SID: 180666528
• PubChem CID: 43145412

理论计算性质

• Acid pKa: 17.914059
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.6360593
• LogD (pH = 7.4): -4.6360593
• Log P: -4.6360593
• 摩尔折射率: 52.5501 cm^3
• 极化性: 20.408226 Å^3
• 极化表面积: 55.42 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): -4.072

产品相关信息

• 纯度: 95%