4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium

C20H36NS+ — CID 132574963

IUPAC4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCSCCC[n+]1ccc(C)cc1
InChIInChI=1S/C20H36NS/c1-3-4-5-6-7-8-9-10-11-18-22-19-12-15-21-16-13-20(2)14-17-21/h13-14,16-17H,3-12,15,18-19H2,1-2H3/q+1
InChIKeyAUKGXMJGHOYEFL-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.94
Rot. Bonds14

About 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium

4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium (PubChem CID 132574963) has the molecular formula C20H36NS+ and a molecular weight of 322.58 g/mol. Its IUPAC name is 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
PubChem CID132574963
Molecular FormulaC20H36NS+
Molecular Weight322.58 g/mol
Exact Mass322.26
IUPAC Name4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCSCCC[n+]1ccc(C)cc1
InChIInChI=1S/C20H36NS/c1-3-4-5-6-7-8-9-10-11-18-22-19-12-15-21-16-13-20(2)14-17-21/h13-14,16-17H,3-12,15,18-19H2,1-2H3/q+1
InChIKeyAUKGXMJGHOYEFL-UHFFFAOYSA-N
XLogP5.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.94
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'}

Analyze 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
CID 10700446
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-dodecylsulfanylicosane
CID 87077505
1-nonylsulfanyldodecane
CID 87077738

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium?
The IUPAC name of 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium (CID 132574963) is 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium?
The canonical SMILES for 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium is CCCCCCCCCCCSCCC[n+]1ccc(C)cc1.
What is the InChIKey of 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium?
The InChIKey is AUKGXMJGHOYEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NS/c1-3-4-5-6-7-8-9-10-11-18-22-19-12-15-21-16-13-20(2)14-17-21/h13-14,16-17H,3-12,15,18-19H2,1-2H3/q+1.
What are the key properties of 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium?
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium has a molecular weight of 322.58 g/mol, XLogP of 5.94, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium is sourced from PubChem (CID 132574963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).