{[4-(benzyloxy)-1H-indol-3-yl]methyl}trimethylazanium iodide

• ChemBase编号: 161891
• 分子式: C19H23IN2O
• 平均质量: 422.30319
• 单一同位素质量: 422.08551137
• SMILES: c1ccc2c(c1OCc1ccccc1)c(c[nH]2)C[N+](C)(C)C.[I-]
• Canonical SMILES: C[N+](Cc1c[nH]c2c1c(ccc2)OCc1ccccc1)(C)C.[I-]
• InChI: InChI=1S/C19H23N2O.HI/c1-21(2,3)13-16-12-20-17-10-7-11-18(19(16)17)22-14-15-8-5-4-6-9-15;/h4-12,20H,13-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: YMMKZVDCSVISDP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {[4-(benzyloxy)-1H-indol-3-yl]methyl}trimethylazanium iodide
• IUPAC传统名: {[4-(benzyloxy)-1H-indol-3-yl]methyl}trimethylazanium iodide
• 别名: 2-(4-Benzyloxy-indol-3-yl)-N,N,N-trimethylethanammonium Iodide

登记号

• PubChem SID: 162256026
• PubChem CID: 46780778

理论计算性质

• Acid pKa: 14.57129
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5821302
• LogD (pH = 7.4): -0.5821302
• Log P: -0.5821302
• 摩尔折射率: 102.6766 cm^3
• 极化性: 36.55748 Å^3
• 极化表面积: 25.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off White Solid

详细说明

Toronto Research Chemicals - B288400

A tryptamine derivative, also an intermediate in the synthesis of the neurotransmitter agonist 4-Hydroxytryptamine Creatinine Sulfate