1-(tetradecylsulfanylmethyl)pyridin-1-ium

C20H36NS+ — CID 12639991

IUPAC1-(tetradecylsulfanylmethyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCSC[n+]1ccccc1
InChIInChI=1S/C20H36NS/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3/q+1
InChIKeyGZWFIZRJUCNIMI-UHFFFAOYSA-N
MW322.58 g/mol
LogP6.37
Rot. Bonds15

About 1-(tetradecylsulfanylmethyl)pyridin-1-ium

1-(tetradecylsulfanylmethyl)pyridin-1-ium (PubChem CID 12639991) has the molecular formula C20H36NS+ and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-(tetradecylsulfanylmethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(tetradecylsulfanylmethyl)pyridin-1-ium
PubChem CID12639991
Molecular FormulaC20H36NS+
Molecular Weight322.58 g/mol
Exact Mass322.26
IUPAC Name1-(tetradecylsulfanylmethyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCSC[n+]1ccccc1
InChIInChI=1S/C20H36NS/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3/q+1
InChIKeyGZWFIZRJUCNIMI-UHFFFAOYSA-N
XLogP6.37
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
CID 71409676
2-(hexylsulfanylmethyl)isoquinolin-2-ium
CID 71412826
2-(hexylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412825
1-octadecylsulfanyl-3-pyridin-1-ium-1-ylpropan-2-ol
CID 19965969
2-(dodecylsulfanylmethyl)isoquinolin-2-ium chloride
CID 71412821
1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
CID 71326975
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tridecylpyridin-1-ium iodide
CID 71429526

Frequently Asked Questions

What is the IUPAC name of 1-(tetradecylsulfanylmethyl)pyridin-1-ium?
The IUPAC name of 1-(tetradecylsulfanylmethyl)pyridin-1-ium (CID 12639991) is 1-(tetradecylsulfanylmethyl)pyridin-1-ium.
What is the SMILES notation for 1-(tetradecylsulfanylmethyl)pyridin-1-ium?
The canonical SMILES for 1-(tetradecylsulfanylmethyl)pyridin-1-ium is CCCCCCCCCCCCCCSC[n+]1ccccc1.
What is the InChIKey of 1-(tetradecylsulfanylmethyl)pyridin-1-ium?
The InChIKey is GZWFIZRJUCNIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NS/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3/q+1.
What are the key properties of 1-(tetradecylsulfanylmethyl)pyridin-1-ium?
1-(tetradecylsulfanylmethyl)pyridin-1-ium has a molecular weight of 322.58 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tetradecylsulfanylmethyl)pyridin-1-ium is sourced from PubChem (CID 12639991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).