1-butylpyridin-1-ium chloride

C9H14ClN — CID 2734171

IUPAC1-butylpyridin-1-ium chloride
SMILESCCCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C9H14N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1
InChIKeyPOKOASTYJWUQJG-UHFFFAOYSA-M
MW171.67 g/mol
LogP-1.22
Rot. Bonds3

About 1-butylpyridin-1-ium chloride

1-butylpyridin-1-ium chloride (PubChem CID 2734171) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 1-butylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-butylpyridin-1-ium chloride
PubChem CID2734171
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name1-butylpyridin-1-ium chloride
SMILESCCCC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C9H14N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1
InChIKeyPOKOASTYJWUQJG-UHFFFAOYSA-M
XLogP-1.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium chloride?
The IUPAC name of 1-butylpyridin-1-ium chloride (CID 2734171) is 1-butylpyridin-1-ium chloride.
What is the SMILES notation for 1-butylpyridin-1-ium chloride?
The canonical SMILES for 1-butylpyridin-1-ium chloride is CCCC[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-butylpyridin-1-ium chloride?
The InChIKey is POKOASTYJWUQJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butylpyridin-1-ium chloride?
1-butylpyridin-1-ium chloride has a molecular weight of 171.67 g/mol, XLogP of -1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium chloride is sourced from PubChem (CID 2734171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).