trimethyl(11-sulfanylundecyl)azanium bromide

• ChemBase ID: 143352
• Molecular Formular: C14H32BrNS
• Molecular Mass: 326.37958
• Monoisotopic Mass: 325.14388303
• SMILES: C[N+](C)(C)CCCCCCCCCCCS.[Br-]
• Canonical SMILES: SCCCCCCCCCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C14H31NS.BrH/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16;/h4-14H2,1-3H3;1H
• InChIKey: SCOCXONJTURWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(11-sulfanylundecyl)azanium bromide
• IUPAC Traditional name: trimethyl(11-sulfanylundecyl)azanium bromide
• Synonyms: (11-Mercaptoundecyl)trimethylammonium bromide; (11-Mercaptoundecyl)-N,N,N-trimethylammonium bromide

Database IDs

• CAS Number: 197587-43-2
• MDL Number: MFCD18252668
• PubChem SID: 162237572
• PubChem CID: 71310936

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.28814664
• LogD (pH = 7.4): 0.72546756
• Log P: 0.2784033
• Molar Refractivity: 89.9396 cm^3
• Polarizability: 31.0786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-118 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H32BrNS

DETAILS

Sigma Aldrich - 733385

Application
This ammonium thiol molecule is reporated for the formation of photoconductive self-assembled monolayers.
Packaging
500 mg in glass bottle