1-butyl-2-methylpyridin-1-ium bromide

C10H16BrN — CID 13240377

IUPAC1-butyl-2-methylpyridin-1-ium bromide
SMILESCCCC[n+]1ccccc1C.[Br-]
InChIInChI=1S/C10H16N.BrH/c1-3-4-8-11-9-6-5-7-10(11)2;/h5-7,9H,3-4,8H2,1-2H3;1H/q+1;/p-1
InChIKeyQVHDOABFJHOTIT-UHFFFAOYSA-M
MW230.15 g/mol
LogP-0.91
Rot. Bonds3

About 1-butyl-2-methylpyridin-1-ium bromide

1-butyl-2-methylpyridin-1-ium bromide (PubChem CID 13240377) has the molecular formula C10H16BrN and a molecular weight of 230.15 g/mol. Its IUPAC name is 1-butyl-2-methylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-butyl-2-methylpyridin-1-ium bromide
PubChem CID13240377
Molecular FormulaC10H16BrN
Molecular Weight230.15 g/mol
Exact Mass229.05
IUPAC Name1-butyl-2-methylpyridin-1-ium bromide
SMILESCCCC[n+]1ccccc1C.[Br-]
InChIInChI=1S/C10H16N.BrH/c1-3-4-8-11-9-6-5-7-10(11)2;/h5-7,9H,3-4,8H2,1-2H3;1H/q+1;/p-1
InChIKeyQVHDOABFJHOTIT-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 ≤ 500230.15
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-2-methylpyridin-1-ium bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylpyridin-1-ium bromide?
The IUPAC name of 1-butyl-2-methylpyridin-1-ium bromide (CID 13240377) is 1-butyl-2-methylpyridin-1-ium bromide.
What is the SMILES notation for 1-butyl-2-methylpyridin-1-ium bromide?
The canonical SMILES for 1-butyl-2-methylpyridin-1-ium bromide is CCCC[n+]1ccccc1C.[Br-].
What is the InChIKey of 1-butyl-2-methylpyridin-1-ium bromide?
The InChIKey is QVHDOABFJHOTIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.BrH/c1-3-4-8-11-9-6-5-7-10(11)2;/h5-7,9H,3-4,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2-methylpyridin-1-ium bromide?
1-butyl-2-methylpyridin-1-ium bromide has a molecular weight of 230.15 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-2-methylpyridin-1-ium bromide is sourced from PubChem (CID 13240377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).