trihexyl[2-(methanesulfonylsulfanyl)ethyl]azanium bromide

• ChemBase编号: 179125
• 分子式: C21H46BrNO2S2
• 平均质量: 488.62944
• 单一同位素质量: 487.21533372
• SMILES: C(CCC[N+](CCSS(=O)(=O)C)(CCCCCC)CCCCCC)CC.[Br-]
• Canonical SMILES: CCCCCC[N+](CCSS(=O)(=O)C)(CCCCCC)CCCCCC.[Br-]
• InChI: InChI=1S/C21H46NO2S2.BrH/c1-5-8-11-14-17-22(18-15-12-9-6-2,19-16-13-10-7-3)20-21-25-26(4,23)24;/h5-21H2,1-4H3;1H/q+1;/p-1
• InChIKey: SIJBZRSWUHCXCH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: trihexyl[2-(methanesulfonylsulfanyl)ethyl]azanium bromide
• IUPAC传统名: trihexyl[2-(methanesulfonylsulfanyl)ethyl]azanium bromide
• 别名: MTS-THAE; 2-(Trihexylammonium)ethyl Methanethiosulfonate Bromide

登记号

• PubChem SID: 164235035
• PubChem CID: 71752778

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1792467
• LogD (pH = 7.4): 2.1792467
• Log P: 2.1792467
• 摩尔折射率: 130.7826 cm^3
• 极化性: 48.183178 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 19
• 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 Crystalline Solid

详细说明

Toronto Research Chemicals - T794550

A water soluble, bulkier analogue of the charged MTS reagent MTSET. Charged MTS reagents have been used successfully with SCAM (substituted cysteine accessibility method) to probe the topology and function of a number of ligand-gated ion channels and tra