triethyl(12-sulfanyldodecyl)azanium bromide

C18H40BrNS — CID 11552684

IUPACtriethyl(12-sulfanyldodecyl)azanium bromide
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCS.[Br-]
InChIInChI=1S/C18H39NS.BrH/c1-4-19(5-2,6-3)17-15-13-11-9-7-8-10-12-14-16-18-20;/h4-18H2,1-3H3;1H
InChIKeyXMRJDAFLCNJERP-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.70
Rot. Bonds15

About triethyl(12-sulfanyldodecyl)azanium bromide

triethyl(12-sulfanyldodecyl)azanium bromide (PubChem CID 11552684) has the molecular formula C18H40BrNS and a molecular weight of 382.50 g/mol. Its IUPAC name is triethyl(12-sulfanyldodecyl)azanium bromide.

Molecular Properties

Compound Nametriethyl(12-sulfanyldodecyl)azanium bromide
PubChem CID11552684
Molecular FormulaC18H40BrNS
Molecular Weight382.50 g/mol
Exact Mass381.21
IUPAC Nametriethyl(12-sulfanyldodecyl)azanium bromide
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCS.[Br-]
InChIInChI=1S/C18H39NS.BrH/c1-4-19(5-2,6-3)17-15-13-11-9-7-8-10-12-14-16-18-20;/h4-18H2,1-3H3;1H
InChIKeyXMRJDAFLCNJERP-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.70
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 triethyl(12-sulfanyldodecyl)azanium bromide?
The IUPAC name of triethyl(12-sulfanyldodecyl)azanium bromide (CID 11552684) is triethyl(12-sulfanyldodecyl)azanium bromide.
What is the SMILES notation for triethyl(12-sulfanyldodecyl)azanium bromide?
The canonical SMILES for triethyl(12-sulfanyldodecyl)azanium bromide is CC[N+](CC)(CC)CCCCCCCCCCCCS.[Br-].
What is the InChIKey of triethyl(12-sulfanyldodecyl)azanium bromide?
The InChIKey is XMRJDAFLCNJERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NS.BrH/c1-4-19(5-2,6-3)17-15-13-11-9-7-8-10-12-14-16-18-20;/h4-18H2,1-3H3;1H.
What are the key properties of triethyl(12-sulfanyldodecyl)azanium bromide?
triethyl(12-sulfanyldodecyl)azanium bromide has a molecular weight of 382.50 g/mol, XLogP of 2.70, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(12-sulfanyldodecyl)azanium bromide is sourced from PubChem (CID 11552684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).