1-butyl-4-chloropyridin-1-ium

C9H13ClN+ — CID 139697464

IUPAC1-butyl-4-chloropyridin-1-ium
SMILESCCCC[n+]1ccc(Cl)cc1
InChIInChI=1S/C9H13ClN/c1-2-3-6-11-7-4-9(10)5-8-11/h4-5,7-8H,2-3,6H2,1H3/q+1
InChIKeyITGPFGBLSWVWOD-UHFFFAOYSA-N
MW170.66 g/mol
LogP2.43
Rot. Bonds3

About 1-butyl-4-chloropyridin-1-ium

1-butyl-4-chloropyridin-1-ium (PubChem CID 139697464) has the molecular formula C9H13ClN+ and a molecular weight of 170.66 g/mol. Its IUPAC name is 1-butyl-4-chloropyridin-1-ium.

Molecular Properties

Compound Name1-butyl-4-chloropyridin-1-ium
PubChem CID139697464
Molecular FormulaC9H13ClN+
Molecular Weight170.66 g/mol
Exact Mass170.07
IUPAC Name1-butyl-4-chloropyridin-1-ium
SMILESCCCC[n+]1ccc(Cl)cc1
InChIInChI=1S/C9H13ClN/c1-2-3-6-11-7-4-9(10)5-8-11/h4-5,7-8H,2-3,6H2,1H3/q+1
InChIKeyITGPFGBLSWVWOD-UHFFFAOYSA-N
XLogP2.43
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 52.43
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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Related Compounds

1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-butyl-4-pentylpyridin-1-ium
CID 69385762
(1-butylpyridin-1-ium-4-yl)methanamine
CID 91902595
4-(4-chlorophenyl)-1-propylpyridin-1-ium
CID 123750800
1-butylpyridin-1-ium;chloroaluminum(2+)
CID 68542830
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butylpyridin-1-ium;sulfane
CID 174615974
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chloropyridin-1-ium?
The IUPAC name of 1-butyl-4-chloropyridin-1-ium (CID 139697464) is 1-butyl-4-chloropyridin-1-ium.
What is the SMILES notation for 1-butyl-4-chloropyridin-1-ium?
The canonical SMILES for 1-butyl-4-chloropyridin-1-ium is CCCC[n+]1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-4-chloropyridin-1-ium?
The InChIKey is ITGPFGBLSWVWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN/c1-2-3-6-11-7-4-9(10)5-8-11/h4-5,7-8H,2-3,6H2,1H3/q+1.
What are the key properties of 1-butyl-4-chloropyridin-1-ium?
1-butyl-4-chloropyridin-1-ium has a molecular weight of 170.66 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chloropyridin-1-ium is sourced from PubChem (CID 139697464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).