1-butyl-3-methylpyridin-1-ium chloride

C10H16ClN — CID 19876500

IUPAC1-butyl-3-methylpyridin-1-ium chloride
SMILESCCCC[n+]1cccc(C)c1.[Cl-]
InChIInChI=1S/C10H16N.ClH/c1-3-4-7-11-8-5-6-10(2)9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyPHCASOSWUQOQAG-UHFFFAOYSA-M
MW185.70 g/mol
LogP-0.91
Rot. Bonds3

About 1-butyl-3-methylpyridin-1-ium chloride

1-butyl-3-methylpyridin-1-ium chloride (PubChem CID 19876500) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is 1-butyl-3-methylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-butyl-3-methylpyridin-1-ium chloride
PubChem CID19876500
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name1-butyl-3-methylpyridin-1-ium chloride
SMILESCCCC[n+]1cccc(C)c1.[Cl-]
InChIInChI=1S/C10H16N.ClH/c1-3-4-7-11-8-5-6-10(2)9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyPHCASOSWUQOQAG-UHFFFAOYSA-M
XLogP-0.91
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-3-methylpyridin-1-ium chloride 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-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
CID 162271857
CID 162271857
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
CID 86295599
CID 86295599
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058
1-butyl-3-pentylpyridin-1-ium
CID 11845919

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylpyridin-1-ium chloride?
The IUPAC name of 1-butyl-3-methylpyridin-1-ium chloride (CID 19876500) is 1-butyl-3-methylpyridin-1-ium chloride.
What is the SMILES notation for 1-butyl-3-methylpyridin-1-ium chloride?
The canonical SMILES for 1-butyl-3-methylpyridin-1-ium chloride is CCCC[n+]1cccc(C)c1.[Cl-].
What is the InChIKey of 1-butyl-3-methylpyridin-1-ium chloride?
The InChIKey is PHCASOSWUQOQAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.ClH/c1-3-4-7-11-8-5-6-10(2)9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-methylpyridin-1-ium chloride?
1-butyl-3-methylpyridin-1-ium chloride has a molecular weight of 185.70 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylpyridin-1-ium chloride is sourced from PubChem (CID 19876500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).