2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium

• ChemBase编号: 4310
• 分子式: C16H21N2O2S+
• 平均质量: 305.41514
• 单一同位素质量: 305.13237392
• SMILES: Cc1cc(C)[n+](CCc2ccc(cc2)S(=O)(=O)N)c(C)c1
• Canonical SMILES: Cc1cc(C)cc([n+]1CCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
• InChIKey: UXBCHTZINZNVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium
• IUPAC传统名: 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium
• 别名: 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

登记号

• PubChem SID: 46504996; 160967742
• PubChem CID: 5289159

理论计算性质

JChem

• Acid pKa: 10.304458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.7241726
• LogD (pH = 7.4): -2.7246456
• Log P: -2.7241666
• 摩尔折射率: 86.3052 cm^3
• 极化性: 33.35901 Å^3
• 极化表面积: 64.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.32
• LOG S: -6.35
• 溶解度: 1.52e-04 g/l

详细说明

DrugBank - DB04763

Drug information: experimental