{[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methyl}trimethylazanium iodide

• ChemBase编号: 250037
• 分子式: C17H25IN2
• 平均质量: 384.29827
• 单一同位素质量: 384.10624681
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)C)C)C[N+](C)(C)C.[I-]
• Canonical SMILES: Cc1ccc(cc1)n1c(C)cc(c1C)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C17H25N2.HI/c1-13-7-9-17(10-8-13)18-14(2)11-16(15(18)3)12-19(4,5)6;/h7-11H,12H2,1-6H3;1H/q+1;/p-1
• InChIKey: ZYRGHBANRQVLFZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]methyl}trimethylazanium iodide
• IUPAC传统名: {[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl}trimethylazanium iodide
• 别名: [2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-N,N,N-trimethylmethanaminium iodide

登记号

• MDL号: MFCD07339030
• PubChem SID: 164305947
• PubChem CID: 16252189

理论计算性质

• Acid pKa: 17.750765
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.6305742
• LogD (pH = 7.4): -1.6305742
• Log P: -1.6305742
• 摩尔折射率: 105.6073 cm^3
• 极化性: 32.506912 Å^3
• 极化表面积: 4.93 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

• 熔点: 16 - 18°C
• 疏水性(logP): -0.04

产品相关信息

• 纯度: 95%