4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine

C15H21N2+ — CID 175395110

IUPAC4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine
SMILESCCCC[N+]1(C)C=CC(c2ccncc2)=CC1
InChIInChI=1S/C15H21N2/c1-3-4-11-17(2)12-7-15(8-13-17)14-5-9-16-10-6-14/h5-10,12H,3-4,11,13H2,1-2H3/q+1
InChIKeyCZGUEDUAHRTNJJ-UHFFFAOYSA-N
MW229.35 g/mol
LogP3.24
Rot. Bonds4

About 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine

4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine (PubChem CID 175395110) has the molecular formula C15H21N2+ and a molecular weight of 229.35 g/mol. Its IUPAC name is 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine.

Molecular Properties

Compound Name4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine
PubChem CID175395110
Molecular FormulaC15H21N2+
Molecular Weight229.35 g/mol
Exact Mass229.17
IUPAC Name4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine
SMILESCCCC[N+]1(C)C=CC(c2ccncc2)=CC1
InChIInChI=1S/C15H21N2/c1-3-4-11-17(2)12-7-15(8-13-17)14-5-9-16-10-6-14/h5-10,12H,3-4,11,13H2,1-2H3/q+1
InChIKeyCZGUEDUAHRTNJJ-UHFFFAOYSA-N
XLogP3.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine?
The IUPAC name of 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine (CID 175395110) is 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine.
What is the SMILES notation for 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine?
The canonical SMILES for 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine is CCCC[N+]1(C)C=CC(c2ccncc2)=CC1.
What is the InChIKey of 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine?
The InChIKey is CZGUEDUAHRTNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2/c1-3-4-11-17(2)12-7-15(8-13-17)14-5-9-16-10-6-14/h5-10,12H,3-4,11,13H2,1-2H3/q+1.
What are the key properties of 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine?
4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine has a molecular weight of 229.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine is sourced from PubChem (CID 175395110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).