[6-(methanesulfonylsulfanyl)hexyl]tripentylazanium bromide

• ChemBase ID: 179270
• Molecular Formular: C22H48BrNO2S2
• Molecular Mass: 502.65602
• Monoisotopic Mass: 501.23098378
• SMILES: [N+](CCCCCCSS(=O)(=O)C)(CCCCC)(CCCCC)CCCCC.[Br-]
• Canonical SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCCCSS(=O)(=O)C.[Br-]
• InChI: InChI=1S/C22H48NO2S2.BrH/c1-5-8-13-18-23(19-14-9-6-2,20-15-10-7-3)21-16-11-12-17-22-26-27(4,24)25;/h5-22H2,1-4H3;1H/q+1;/p-1
• InChIKey: JIWPVWZYXIKRLU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(methanesulfonylsulfanyl)hexyl]tripentylazanium bromide
• IUPAC Traditional name: [6-(methanesulfonylsulfanyl)hexyl]tripentylazanium bromide
• Synonyms: MTS-TPAH; 6-(Tripentylammonium)hexyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235180
• PubChem CID: 71752844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5407019
• LogD (pH = 7.4): 2.5407019
• Log P: 2.5407019
• Molar Refractivity: 135.5812 cm^3
• Polarizability: 50.025826 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

DETAILS

Toronto Research Chemicals - T808470

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