2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid

C16H22N3O3+ — CID 57296293

IUPAC2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)c(C2=NC(C)(C(C)C)C[N+]2=O)n1
InChIInChI=1S/C16H21N3O3/c1-9(2)12-7-6-11(15(20)21)13(17-12)14-18-16(5,10(3)4)8-19(14)22/h6-7,9-10H,8H2,1-5H3/p+1
InChIKeyXIGOPXVVYXXHBY-UHFFFAOYSA-O
MW304.37 g/mol
LogP2.86
Rot. Bonds4

About 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid

2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 57296293) has the molecular formula C16H22N3O3+ and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid
PubChem CID57296293
Molecular FormulaC16H22N3O3+
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1ccc(C(=O)O)c(C2=NC(C)(C(C)C)C[N+]2=O)n1
InChIInChI=1S/C16H21N3O3/c1-9(2)12-7-6-11(15(20)21)13(17-12)14-18-16(5,10(3)4)8-19(14)22/h6-7,9-10H,8H2,1-5H3/p+1
InChIKeyXIGOPXVVYXXHBY-UHFFFAOYSA-O
XLogP2.86
TPSA82.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid (CID 57296293) is 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid is CC(C)c1ccc(C(=O)O)c(C2=NC(C)(C(C)C)C[N+]2=O)n1.
What is the InChIKey of 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is XIGOPXVVYXXHBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O3/c1-9(2)12-7-6-11(15(20)21)13(17-12)14-18-16(5,10(3)4)8-19(14)22/h6-7,9-10H,8H2,1-5H3/p+1.
What are the key properties of 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid?
2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-5-propan-2-yl-4H-imidazol-3-ium-2-yl)-6-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 57296293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).