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1159174-26-1 molecular structure
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[7-(methanesulfonylsulfanyl)heptyl]trimethylazanium bromide

ChemBase ID: 179209
Molecular Formular: C11H26BrNO2S2
Molecular Mass: 348.36364
Monoisotopic Mass: 347.05883308
SMILES and InChIs

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

Cite this record

CBID:179209 http://www.chembase.cn/molecule-179209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1159174-26-1
PubChem SID
164235119
PubChem CID
71752823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T795906 external link Add to cart
PubChem 71752823 external link
Data Source Data ID Price
TRC
T795906 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3201325  LogD (pH = 7.4) -2.3201325 
Log P -2.3201325  Molar Refractivity 84.7584 cm3
Polarizability 29.759768 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Beige Solid expand Show data source
Melting Point
94-105°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T795906 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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
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PATENTS

PATENTS

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INTERNET

INTERNET

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