hexadecyl-dimethyl-(2-sulfanylethyl)azanium

C20H44NS+ — CID 20825045

IUPAChexadecyl-dimethyl-(2-sulfanylethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCS
InChIInChI=1S/C20H43NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22/h4-20H2,1-3H3/p+1
InChIKeyUKFVABGZOLFHDP-UHFFFAOYSA-O
MW330.65 g/mol
LogP6.47
Rot. Bonds17

About hexadecyl-dimethyl-(2-sulfanylethyl)azanium

hexadecyl-dimethyl-(2-sulfanylethyl)azanium (PubChem CID 20825045) has the molecular formula C20H44NS+ and a molecular weight of 330.65 g/mol. Its IUPAC name is hexadecyl-dimethyl-(2-sulfanylethyl)azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-(2-sulfanylethyl)azanium
PubChem CID20825045
Molecular FormulaC20H44NS+
Molecular Weight330.65 g/mol
Exact Mass330.32
IUPAC Namehexadecyl-dimethyl-(2-sulfanylethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCS
InChIInChI=1S/C20H43NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22/h4-20H2,1-3H3/p+1
InChIKeyUKFVABGZOLFHDP-UHFFFAOYSA-O
XLogP6.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.65
LogP ≤ 56.47
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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Related Compounds

N,N,N-trimethyl(11-mercaptoundecyl)ammonium chloride
CID 25269274
Dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride
CID 25268922
Decyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269619
Dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269621
Bis(beta-dimethyl octylammonium ethyl)disulfide
CID 3081181
N,N,N-Trimethyl-11-sulfanylundecan-1-aminium
CID 25269275
(16-Mercaptohexadecyl)trimethylammonium bromide
CID 90036880
1-Dodecanaminium, N,N,N-triethyl-12-mercapto-, bromide
CID 11552684
Triethyl(12-sulfanyldodecyl)azanium
CID 11552685
Trimethyl(10-sulfanyldecyl)azanium
CID 22138737
Methyl-dioctyl-(3-sulfanylpropyl)azanium
CID 57456254
N,N,N-Trimethyl-11-sulfanylundecan-1-aminium bromide
CID 71310936

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(2-sulfanylethyl)azanium?
The IUPAC name of hexadecyl-dimethyl-(2-sulfanylethyl)azanium (CID 20825045) is hexadecyl-dimethyl-(2-sulfanylethyl)azanium.
What is the SMILES notation for hexadecyl-dimethyl-(2-sulfanylethyl)azanium?
The canonical SMILES for hexadecyl-dimethyl-(2-sulfanylethyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCS.
What is the InChIKey of hexadecyl-dimethyl-(2-sulfanylethyl)azanium?
The InChIKey is UKFVABGZOLFHDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H43NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22/h4-20H2,1-3H3/p+1.
What are the key properties of hexadecyl-dimethyl-(2-sulfanylethyl)azanium?
hexadecyl-dimethyl-(2-sulfanylethyl)azanium has a molecular weight of 330.65 g/mol, XLogP of 6.47, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(2-sulfanylethyl)azanium is sourced from PubChem (CID 20825045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).