trimethyl[(1-methyl-1H-pyrrol-2-yl)methyl]azanium iodide

• ChemBase编号: 249683
• 分子式: C9H17IN2
• 平均质量: 280.14915
• 单一同位素质量: 280.04364655
• SMILES: c1(n(ccc1)C)C[N+](C)(C)C.[I-]
• Canonical SMILES: Cn1cccc1C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H17N2.HI/c1-10-7-5-6-9(10)8-11(2,3)4;/h5-7H,8H2,1-4H3;1H/q+1;/p-1
• InChIKey: XFNZPXDBHAVOCN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: trimethyl[(1-methyl-1H-pyrrol-2-yl)methyl]azanium iodide
• IUPAC传统名: trimethyl[(1-methylpyrrol-2-yl)methyl]azanium iodide
• 别名: N,N,N-trimethyl(1-methyl-1H-pyrrol-2-yl)methanaminium iodide

登记号

• MDL号: MFCD07310901
• PubChem SID: 164305593
• PubChem CID: 12346658

理论计算性质

• Acid pKa: 19.360092
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -3.0241327
• LogD (pH = 7.4): -3.0241327
• Log P: -3.0241327
• 摩尔折射率: 60.0473 cm^3
• 极化性: 18.63065 Å^3
• 极化表面积: 4.93 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: 16 - 18°C
• 疏水性(logP): -3.366

产品相关信息

• 纯度: 95%