3-methyl-1-{methyl[(4-methylphenyl)methyl]carbamoyl}-1H-imidazol-3-ium iodide

• ChemBase编号: 281011
• 分子式: C14H18IN3O
• 平均质量: 371.21669
• 单一同位素质量: 371.04946021
• SMILES: n1(C(=O)N(Cc2ccc(cc2)C)C)c[n+](cc1)C.[I-]
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)n1cc[n+](c1)C)C.[I-]
• InChI: InChI=1S/C14H18N3O.HI/c1-12-4-6-13(7-5-12)10-16(3)14(18)17-9-8-15(2)11-17;/h4-9,11H,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: DYESIZCEQKIURF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{methyl[(4-methylphenyl)methyl]carbamoyl}-1H-imidazol-3-ium iodide
• IUPAC传统名: 1-methyl-3-{methyl[(4-methylphenyl)methyl]carbamoyl}imidazol-1-ium iodide
• 别名: 3-methyl-1-{[methyl(4-methylbenzyl)amino]carbonyl}-1H-imidazol-3-ium iodide

登记号

• MDL号: MFCD11099752
• PubChem SID: 180666542
• PubChem CID: 43145429

理论计算性质

• Acid pKa: 17.914083
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.0220423
• LogD (pH = 7.4): -2.0220423
• Log P: -2.0220423
• 摩尔折射率: 71.3502 cm^3
• 极化性: 27.217287 Å^3
• 极化表面积: 29.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.32

产品相关信息

• 纯度: 95%