trihexyl[6-(methanesulfonylsulfanyl)hexyl]azanium bromide

• ChemBase ID: 179126
• Molecular Formular: C25H54BrNO2S2
• Molecular Mass: 544.73576
• Monoisotopic Mass: 543.27793397
• SMILES: [N+](CCCCCC)(CCCCCC)(CCCCCC)CCCCCCSS(=O)(=O)C.[Br-]
• Canonical SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCSS(=O)(=O)C.[Br-]
• InChI: InChI=1S/C25H54NO2S2.BrH/c1-5-8-11-16-21-26(22-17-12-9-6-2,23-18-13-10-7-3)24-19-14-15-20-25-29-30(4,27)28;/h5-25H2,1-4H3;1H/q+1;/p-1
• InChIKey: IEZFPGPVRXFYNP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl[6-(methanesulfonylsulfanyl)hexyl]azanium bromide
• IUPAC Traditional name: trihexyl[6-(methanesulfonylsulfanyl)hexyl]azanium bromide
• Synonyms: MTS-THAH; 6-(Trihexylammonium)hexyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235036
• PubChem CID: 57369205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.874408
• LogD (pH = 7.4): 3.874408
• Log P: 3.874408
• Molar Refractivity: 149.3842 cm^3
• Polarizability: 55.558994 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T794580

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