[8-(methanesulfonylsulfanyl)octyl]tripentylazanium bromide

• ChemBase ID: 179271
• Molecular Formular: C24H52BrNO2S2
• Molecular Mass: 530.70918
• Monoisotopic Mass: 529.26228391
• SMILES: [N+](CCCCCCCCSS(=O)(=O)C)(CCCCC)(CCCCC)CCCCC.[Br-]
• Canonical SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCCCCCSS(=O)(=O)C.[Br-]
• InChI: InChI=1S/C24H52NO2S2.BrH/c1-5-8-15-20-25(21-16-9-6-2,22-17-10-7-3)23-18-13-11-12-14-19-24-28-29(4,26)27;/h5-24H2,1-4H3;1H/q+1;/p-1
• InChIKey: DMYWYXWGMFOFJP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-(methanesulfonylsulfanyl)octyl]tripentylazanium bromide
• IUPAC Traditional name: [8-(methanesulfonylsulfanyl)octyl]tripentylazanium bromide
• Synonyms: MTS-TPAO; 8-(Tripentylammonium)octyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235181
• PubChem CID: 71752845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4298391
• LogD (pH = 7.4): 3.4298391
• Log P: 3.4298391
• Molar Refractivity: 144.7832 cm^3
• Polarizability: 53.714436 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water

DETAILS

Toronto Research Chemicals - T808490

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