1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium

C19H34NS+ — CID 132574961

IUPAC1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
SMILESCCCCCCCCCCSCCC[n+]1cccc(C)c1
InChIInChI=1S/C19H34NS/c1-3-4-5-6-7-8-9-10-16-21-17-12-15-20-14-11-13-19(2)18-20/h11,13-14,18H,3-10,12,15-17H2,1-2H3/q+1
InChIKeyJLDNKQIIFGAJHX-UHFFFAOYSA-N
MW308.55 g/mol
LogP5.55
Rot. Bonds13

About 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium

1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium (PubChem CID 132574961) has the molecular formula C19H34NS+ and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium.

Molecular Properties

Compound Name1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
PubChem CID132574961
Molecular FormulaC19H34NS+
Molecular Weight308.55 g/mol
Exact Mass308.24
IUPAC Name1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
SMILESCCCCCCCCCCSCCC[n+]1cccc(C)c1
InChIInChI=1S/C19H34NS/c1-3-4-5-6-7-8-9-10-16-21-17-12-15-20-14-11-13-19(2)18-20/h11,13-14,18H,3-10,12,15-17H2,1-2H3/q+1
InChIKeyJLDNKQIIFGAJHX-UHFFFAOYSA-N
XLogP5.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 55.55
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 1-(3-decylsulfanylpropyl)-3-methylpyridin-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

3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
CID 132574963
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-(butylsulfanylmethyl)-3-methylpyridin-1-ium chloride
CID 71326975
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907
CID 86295599
CID 86295599
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043

Frequently Asked Questions

What is the IUPAC name of 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium?
The IUPAC name of 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium (CID 132574961) is 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium.
What is the SMILES notation for 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium?
The canonical SMILES for 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium is CCCCCCCCCCSCCC[n+]1cccc(C)c1.
What is the InChIKey of 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium?
The InChIKey is JLDNKQIIFGAJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NS/c1-3-4-5-6-7-8-9-10-16-21-17-12-15-20-14-11-13-19(2)18-20/h11,13-14,18H,3-10,12,15-17H2,1-2H3/q+1.
What are the key properties of 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium?
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium has a molecular weight of 308.55 g/mol, XLogP of 5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium is sourced from PubChem (CID 132574961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).