[3-(methanesulfonylsulfanyl)propyl]tripentylazanium bromide

• ChemBase ID: 179272
• Molecular Formular: C19H42BrNO2S2
• Molecular Mass: 460.57628
• Monoisotopic Mass: 459.18403359
• SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCSS(=O)(=O)C.[Br-]
• Canonical SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCSS(=O)(=O)C.[Br-]
• InChI: InChI=1S/C19H42NO2S2.BrH/c1-5-8-11-15-20(16-12-9-6-2,17-13-10-7-3)18-14-19-23-24(4,21)22;/h5-19H2,1-4H3;1H/q+1;/p-1
• InChIKey: NBCFZEUXNYXRCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methanesulfonylsulfanyl)propyl]tripentylazanium bromide
• IUPAC Traditional name: [3-(methanesulfonylsulfanyl)propyl]tripentylazanium bromide
• Synonyms: MTS-TPAP; 3-(Tripentylammonium)propyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235182
• PubChem CID: 71752846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1342019
• LogD (pH = 7.4): 1.1342019
• Log P: 1.1342019
• Molar Refractivity: 121.7346 cm^3
• Polarizability: 44.494522 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water

DETAILS

Toronto Research Chemicals - T808510

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