triethyl[6-(methanesulfonylsulfanyl)hexyl]azanium bromide

• ChemBase ID: 178991
• Molecular Formular: C13H30BrNO2S2
• Molecular Mass: 376.4168
• Monoisotopic Mass: 375.09013321
• SMILES: C(CCCCCSS(=O)(=O)C)[N+](CC)(CC)CC.[Br-]
• Canonical SMILES: CC[N+](CCCCCCSS(=O)(=O)C)(CC)CC.[Br-]
• InChI: InChI=1S/C13H30NO2S2.BrH/c1-5-14(6-2,7-3)12-10-8-9-11-13-17-18(4,15)16;/h5-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: NMTKONNSRKDPBO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl[6-(methanesulfonylsulfanyl)hexyl]azanium bromide
• IUPAC Traditional name: triethyl[6-(methanesulfonylsulfanyl)hexyl]azanium bromide
• Synonyms: N,N,N-Triethyl-6-[(methylsulfonyl)thio]-1-hexanaminiumbromide Bromide; MTS-TEAH; 6-(Triethylammonium)hexyl Methanethiosulfonate Bromide

Database IDs

• CAS Number: 386229-78-3
• PubChem SID: 164234901
• PubChem CID: 46783166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6942773
• LogD (pH = 7.4): -1.6942773
• Log P: -1.6942773
• Molar Refractivity: 94.4032 cm^3
• Polarizability: 33.440376 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Semi-Solid/Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T776000

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