1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate

C16H21N3O2 — CID 14669967

IUPAC1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate
SMILESCc1cc(=O)n(CCCN(C)C)c([O-])c1-[n+]1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13-12-14(20)19(11-7-8-17(2)3)16(21)15(13)18-9-5-4-6-10-18/h4-6,9-10,12H,7-8,11H2,1-3H3
InChIKeyXITGBAPJMIIYQP-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.46
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate

1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate (PubChem CID 14669967) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate
PubChem CID14669967
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate
SMILESCc1cc(=O)n(CCCN(C)C)c([O-])c1-[n+]1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13-12-14(20)19(11-7-8-17(2)3)16(21)15(13)18-9-5-4-6-10-18/h4-6,9-10,12H,7-8,11H2,1-3H3
InChIKeyXITGBAPJMIIYQP-UHFFFAOYSA-N
XLogP0.46
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate (CID 14669967) is 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate is Cc1cc(=O)n(CCCN(C)C)c([O-])c1-[n+]1ccccc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate?
The InChIKey is XITGBAPJMIIYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13-12-14(20)19(11-7-8-17(2)3)16(21)15(13)18-9-5-4-6-10-18/h4-6,9-10,12H,7-8,11H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate?
1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate has a molecular weight of 287.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-methyl-6-oxo-3-pyridin-1-ium-1-ylpyridin-2-olate is sourced from PubChem (CID 14669967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).