trimethyl(11-sulfanylundecyl)azanium bromide

C14H32BrNS — CID 71310936

IUPACtrimethyl(11-sulfanylundecyl)azanium bromide
SMILESC[N+](C)(C)CCCCCCCCCCCS.[Br-]
InChIInChI=1S/C14H31NS.BrH/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16;/h4-14H2,1-3H3;1H
InChIKeySCOCXONJTURWMB-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.14
Rot. Bonds11

About trimethyl(11-sulfanylundecyl)azanium bromide

trimethyl(11-sulfanylundecyl)azanium bromide (PubChem CID 71310936) has the molecular formula C14H32BrNS and a molecular weight of 326.39 g/mol. Its IUPAC name is trimethyl(11-sulfanylundecyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(11-sulfanylundecyl)azanium bromide
PubChem CID71310936
Molecular FormulaC14H32BrNS
Molecular Weight326.39 g/mol
Exact Mass325.14
IUPAC Nametrimethyl(11-sulfanylundecyl)azanium bromide
SMILESC[N+](C)(C)CCCCCCCCCCCS.[Br-]
InChIInChI=1S/C14H31NS.BrH/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16;/h4-14H2,1-3H3;1H
InChIKeySCOCXONJTURWMB-UHFFFAOYSA-N
XLogP1.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl(11-sulfanylundecyl)azanium bromide?
The IUPAC name of trimethyl(11-sulfanylundecyl)azanium bromide (CID 71310936) is trimethyl(11-sulfanylundecyl)azanium bromide.
What is the SMILES notation for trimethyl(11-sulfanylundecyl)azanium bromide?
The canonical SMILES for trimethyl(11-sulfanylundecyl)azanium bromide is C[N+](C)(C)CCCCCCCCCCCS.[Br-].
What is the InChIKey of trimethyl(11-sulfanylundecyl)azanium bromide?
The InChIKey is SCOCXONJTURWMB-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of trimethyl(11-sulfanylundecyl)azanium bromide?
trimethyl(11-sulfanylundecyl)azanium bromide has a molecular weight of 326.39 g/mol, XLogP of 1.14, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(11-sulfanylundecyl)azanium bromide is sourced from PubChem (CID 71310936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).