triethyl(12-sulfanyldodecyl)azanium

C18H40NS+ — CID 11552685

IUPACtriethyl(12-sulfanyldodecyl)azanium
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCS
InChIInChI=1S/C18H39NS/c1-4-19(5-2,6-3)17-15-13-11-9-7-8-10-12-14-16-18-20/h4-18H2,1-3H3/p+1
InChIKeyHKTKSGBBEHEAIW-UHFFFAOYSA-O
MW302.59 g/mol
LogP5.69
Rot. Bonds15

About triethyl(12-sulfanyldodecyl)azanium

triethyl(12-sulfanyldodecyl)azanium (PubChem CID 11552685) has the molecular formula C18H40NS+ and a molecular weight of 302.59 g/mol. Its IUPAC name is triethyl(12-sulfanyldodecyl)azanium.

Molecular Properties

Compound Nametriethyl(12-sulfanyldodecyl)azanium
PubChem CID11552685
Molecular FormulaC18H40NS+
Molecular Weight302.59 g/mol
Exact Mass302.29
IUPAC Nametriethyl(12-sulfanyldodecyl)azanium
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCS
InChIInChI=1S/C18H39NS/c1-4-19(5-2,6-3)17-15-13-11-9-7-8-10-12-14-16-18-20/h4-18H2,1-3H3/p+1
InChIKeyHKTKSGBBEHEAIW-UHFFFAOYSA-O
XLogP5.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.59
LogP ≤ 55.69
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?
The IUPAC name of triethyl(12-sulfanyldodecyl)azanium (CID 11552685) is triethyl(12-sulfanyldodecyl)azanium.
What is the SMILES notation for triethyl(12-sulfanyldodecyl)azanium?
The canonical SMILES for triethyl(12-sulfanyldodecyl)azanium is CC[N+](CC)(CC)CCCCCCCCCCCCS.
What is the InChIKey of triethyl(12-sulfanyldodecyl)azanium?
The InChIKey is HKTKSGBBEHEAIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H39NS/c1-4-19(5-2,6-3)17-15-13-11-9-7-8-10-12-14-16-18-20/h4-18H2,1-3H3/p+1.
What are the key properties of triethyl(12-sulfanyldodecyl)azanium?
triethyl(12-sulfanyldodecyl)azanium has a molecular weight of 302.59 g/mol, XLogP of 5.69, 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 is sourced from PubChem (CID 11552685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).