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

• ChemBase编号: 250007
• 分子式: C17H25IN2O
• 平均质量: 400.29767
• 单一同位素质量: 400.10116143
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)OC)C)C[N+](C)(C)C.[I-]
• Canonical SMILES: COc1ccc(cc1)n1c(C)cc(c1C)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C17H25N2O.HI/c1-13-11-15(12-19(3,4)5)14(2)18(13)16-7-9-17(20-6)10-8-16;/h7-11H,12H2,1-6H3;1H/q+1;/p-1
• InChIKey: GLGDBBZMFGYIJH-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• MDL号: MFCD07329916
• PubChem SID: 164305917
• PubChem CID: 16232237

理论计算性质

• Acid pKa: 17.082548
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.350474
• LogD (pH = 7.4): -2.350474
• Log P: -2.350474
• 摩尔折射率: 107.0293 cm^3
• 极化性: 33.21309 Å^3
• 极化表面积: 14.16 Å^2
• 可自由旋转的化学键: 4
• 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): -0.432

产品相关信息

• 纯度: 95%