4-[(methanesulfonylsulfanyl)methyl]-N,N,N-trimethylanilinium bromide

• ChemBase编号: 179201
• 分子式: C11H18BrNO2S2
• 平均质量: 340.30012
• 单一同位素质量: 338.99623282
• SMILES: c1c(ccc(c1)[N+](C)(C)C)CSS(=O)(=O)C.[Br-]
• Canonical SMILES: CS(=O)(=O)SCc1ccc(cc1)[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C11H18NO2S2.BrH/c1-12(2,3)11-7-5-10(6-8-11)9-15-16(4,13)14;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: OHIQMZOKVRHIFE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-[(methanesulfonylsulfanyl)methyl]-N,N,N-trimethylanilinium bromide
• IUPAC传统名: 4-[(methanesulfonylsulfanyl)methyl]-N,N,N-trimethylanilinium bromide
• 别名: [4-(Trimethylammonium)benzyl] Methanethiosulfonate Bromide

登记号

• PubChem SID: 164235111
• PubChem CID: 71752817

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3032913
• LogD (pH = 7.4): -2.3032913
• Log P: -2.3032913
• 摩尔折射率: 81.7466 cm^3
• 极化性: 28.270672 Å^3
• 极化表面积: 34.14 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

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 159-160°C

安全信息

• 保存注意事项: Moisture Sensitive

详细说明

Toronto Research Chemicals - T795825

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABAA receptor channel and of lactose permease.

参考文献

• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1993)
• Holmgren, M. et al: Neuropharmacology, 35, 797 (1993)
• Chahine, M. et al.: Biochemical & Biophysical Res. Commun., 233