[7-(methanesulfonylsulfanyl)heptyl]trimethylazanium bromide

• ChemBase ID: 179209
• Molecular Formular: C11H26BrNO2S2
• Molecular Mass: 348.36364
• Monoisotopic Mass: 347.05883308
• SMILES: [N+](CCCCCCCSS(=O)(=O)C)(C)(C)C.[Br-]
• Canonical SMILES: C[N+](CCCCCCCSS(=O)(=O)C)(C)C.[Br-]
• InChI: InChI=1S/C11H26NO2S2.BrH/c1-12(2,3)10-8-6-5-7-9-11-15-16(4,13)14;/h5-11H2,1-4H3;1H/q+1;/p-1
• InChIKey: SRIODFODBZUDCW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(methanesulfonylsulfanyl)heptyl]trimethylazanium bromide
• IUPAC Traditional name: [7-(methanesulfonylsulfanyl)heptyl]trimethylazanium bromide
• Synonyms: N,N,N-Trimethyl-7-[(methylsulfonyl)thio]-1-heptanaminium Bromide; MTSHepT; [7-(Trimethylammonium)hepyl] Methanethiosulfonate Bromide

Database IDs

• CAS Number: 1159174-26-1
• PubChem SID: 164235119
• PubChem CID: 71752823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3201325
• LogD (pH = 7.4): -2.3201325
• Log P: -2.3201325
• Molar Refractivity: 84.7584 cm^3
• Polarizability: 29.759768 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White to Beige Solid
• Melting Point: 94-105°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Moisture Sensitive

DETAILS

Toronto Research Chemicals - T795906

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABAA receptor channel and of lactose permease.

REFERENCES

• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1993)
• Holmgren, M. et al: Neuropharmacology, 35, 797 (1993)
• Chahine, M. et al.: Biochemical & Biophysical Res. Commun., 233