2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one

C13H15N2O+ — CID 3813749

IUPAC2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one
SMILESCc1ccc[n+](-n2c(C)cc(=O)cc2C)c1
InChIInChI=1S/C13H15N2O/c1-10-5-4-6-14(9-10)15-11(2)7-13(16)8-12(15)3/h4-9H,1-3H3/q+1
InChIKeyTTZAJWKWDHRMSX-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.37
Rot. Bonds1

About 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one

2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one (PubChem CID 3813749) has the molecular formula C13H15N2O+ and a molecular weight of 215.28 g/mol. Its IUPAC name is 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one
PubChem CID3813749
Molecular FormulaC13H15N2O+
Molecular Weight215.28 g/mol
Exact Mass215.12
IUPAC Name2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one
SMILESCc1ccc[n+](-n2c(C)cc(=O)cc2C)c1
InChIInChI=1S/C13H15N2O/c1-10-5-4-6-14(9-10)15-11(2)7-13(16)8-12(15)3/h4-9H,1-3H3/q+1
InChIKeyTTZAJWKWDHRMSX-UHFFFAOYSA-N
XLogP1.37
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one?
The IUPAC name of 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one (CID 3813749) is 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one.
What is the SMILES notation for 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one?
The canonical SMILES for 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one is Cc1ccc[n+](-n2c(C)cc(=O)cc2C)c1.
What is the InChIKey of 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one?
The InChIKey is TTZAJWKWDHRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O/c1-10-5-4-6-14(9-10)15-11(2)7-13(16)8-12(15)3/h4-9H,1-3H3/q+1.
What are the key properties of 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one?
2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one has a molecular weight of 215.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one is sourced from PubChem (CID 3813749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).