1,1,3,4,6-pentamethylpyridin-1-ium-2-one

C10H16NO+ — CID 91373996

IUPAC1,1,3,4,6-pentamethylpyridin-1-ium-2-one
SMILESCC1=CC(C)=C(C)C(=O)[N+]1(C)C
InChIInChI=1S/C10H16NO/c1-7-6-8(2)11(4,5)10(12)9(7)3/h6H,1-5H3/q+1
InChIKeyQQRMVKRRKOJAAZ-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.84
Rot. Bonds

About 1,1,3,4,6-pentamethylpyridin-1-ium-2-one

1,1,3,4,6-pentamethylpyridin-1-ium-2-one (PubChem CID 91373996) has the molecular formula C10H16NO+ and a molecular weight of 166.24 g/mol. Its IUPAC name is 1,1,3,4,6-pentamethylpyridin-1-ium-2-one.

Molecular Properties

Compound Name1,1,3,4,6-pentamethylpyridin-1-ium-2-one
PubChem CID91373996
Molecular FormulaC10H16NO+
Molecular Weight166.24 g/mol
Exact Mass166.12
IUPAC Name1,1,3,4,6-pentamethylpyridin-1-ium-2-one
SMILESCC1=CC(C)=C(C)C(=O)[N+]1(C)C
InChIInChI=1S/C10H16NO/c1-7-6-8(2)11(4,5)10(12)9(7)3/h6H,1-5H3/q+1
InChIKeyQQRMVKRRKOJAAZ-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.84
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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Related Compounds

Nicotinonitrile, 1,2-dihydro-2-oxo-1,4,6-trimethyl-
CID 46479
1-Ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 1504759
1-Allyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 1485466
1-Ethyl-3,5,7-trimethyl-1,3-dihydro-2H-azepin-2-one
CID 282185
4,6-Dimethyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile
CID 4380373
1,3,5,7-Tetramethyl-1,3-dihydro-2H-azepin-2-one
CID 282183
2(1H)-Pyridinone, 1,3,6-trimethyl-
CID 572563
1-(Cyanomethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 53243166
1,3,4,5,6-Pentamethyl-2(1H)-pyridinone
CID 586035
3-Cyano-4,6-dimethyl-2-oxo-1(2H)-pyridinepropanenitrile
CID 57364615
2-methyl-6,7-dihydro-5H-indolizin-3-one
CID 122397881
1,5,6-Trimethyl-2-pyridone
CID 12735847

Frequently Asked Questions

What is the IUPAC name of 1,1,3,4,6-pentamethylpyridin-1-ium-2-one?
The IUPAC name of 1,1,3,4,6-pentamethylpyridin-1-ium-2-one (CID 91373996) is 1,1,3,4,6-pentamethylpyridin-1-ium-2-one.
What is the SMILES notation for 1,1,3,4,6-pentamethylpyridin-1-ium-2-one?
The canonical SMILES for 1,1,3,4,6-pentamethylpyridin-1-ium-2-one is CC1=CC(C)=C(C)C(=O)[N+]1(C)C.
What is the InChIKey of 1,1,3,4,6-pentamethylpyridin-1-ium-2-one?
The InChIKey is QQRMVKRRKOJAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO/c1-7-6-8(2)11(4,5)10(12)9(7)3/h6H,1-5H3/q+1.
What are the key properties of 1,1,3,4,6-pentamethylpyridin-1-ium-2-one?
1,1,3,4,6-pentamethylpyridin-1-ium-2-one has a molecular weight of 166.24 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4,6-pentamethylpyridin-1-ium-2-one is sourced from PubChem (CID 91373996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).