trihexyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide

• ChemBase ID: 179128
• Molecular Formular: C22H48BrNO2S2
• Molecular Mass: 502.65602
• Monoisotopic Mass: 501.23098378
• SMILES: C(CCC[N+](CCCSS(=O)(=O)C)(CCCCCC)CCCCCC)CC.[Br-]
• Canonical SMILES: CCCCCC[N+](CCCSS(=O)(=O)C)(CCCCCC)CCCCCC.[Br-]
• InChI: InChI=1S/C22H48NO2S2.BrH/c1-5-8-11-14-18-23(19-15-12-9-6-2,20-16-13-10-7-3)21-17-22-26-27(4,24)25;/h5-22H2,1-4H3;1H/q+1;/p-1
• InChIKey: ULTJTXDFTJXMSH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• IUPAC Traditional name: trihexyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• Synonyms: MTS-THAP; 3-(Trihexylammonium)propyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235038
• PubChem CID: 71752782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.467908
• LogD (pH = 7.4): 2.467908
• Log P: 2.467908
• Molar Refractivity: 135.5376 cm^3
• Polarizability: 50.025883 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Crystalline Solid

DETAILS

Toronto Research Chemicals - T794640

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