trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide

• ChemBase编号: 282716
• 分子式: C12H18IN3
• 平均质量: 331.19589
• 单一同位素质量: 331.05454559
• SMILES: c1(n2c(nc1C)cccc2)C[N+](C)(C)C.[I-]
• Canonical SMILES: Cc1nc2n(c1C[N+](C)(C)C)cccc2.[I-]
• InChI: InChI=1S/C12H18N3.HI/c1-10-11(9-15(2,3)4)14-8-6-5-7-12(14)13-10;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: XEBMPFFTRFVLGD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide
• IUPAC传统名: trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide
• 别名: trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide

登记号

• MDL号: MFCD20441651
• PubChem SID: 180668247
• PubChem CID: 54595480

理论计算性质

• Acid pKa: 19.025537
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.7754824
• LogD (pH = 7.4): -3.4174619
• Log P: -3.4100192
• 摩尔折射率: 74.8617 cm^3
• 极化性: 23.8799 Å^3
• 极化表面积: 17.3 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

• 熔点: 179 - 181°C
• 疏水性(logP): -2.955

产品相关信息

• 纯度: 95%