2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

C24H24IN3O3 — CID 146051741

About 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (PubChem CID 146051741) has the molecular formula C24H24IN3O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• PubChem CID: 146051741
• Molecular Formula: C24H24IN3O3
• Molecular Weight: 529.38 g/mol
• Exact Mass: 529.09
• IUPAC Name: 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• SMILES: COc1ccc(NC(=O)C2c3cccc[n+]3CC(=O)N2c2ccc(C)cc2C)cc1.[I-]
• InChI: InChI=1S/C24H23N3O3.HI/c1-16-7-12-20(17(2)14-16)27-22(28)15-26-13-5-4-6-21(26)23(27)24(29)25-18-8-10-19(30-3)11-9-18;/h4-14,23H,15H2,1-3H3;1H
• InChIKey: WHTOQSRKEJMTHW-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The IUPAC name of 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (CID 146051741) is 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The canonical SMILES for 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is COc1ccc(NC(=O)C2c3cccc[n+]3CC(=O)N2c2ccc(C)cc2C)cc1.[I-].

What is the InChIKey of 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The InChIKey is WHTOQSRKEJMTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.HI/c1-16-7-12-20(17(2)14-16)27-22(28)15-26-13-5-4-6-21(26)23(27)24(29)25-18-8-10-19(30-3)11-9-18;/h4-14,23H,15H2,1-3H3;1H.

What are the key properties of 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide has a molecular weight of 529.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is sourced from PubChem (CID 146051741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).