2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

C22H22N3O4+ — CID 6617637

About 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone

2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (PubChem CID 6617637) has the molecular formula C22H22N3O4+ and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
• PubChem CID: 6617637
• Molecular Formula: C22H22N3O4+
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.16
• IUPAC Name: 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
• SMILES: COc1ccc(-c2c[n+](CC(=O)c3cccc([N+](=O)[O-])c3)c3n2CCCC3)cc1
• InChI: InChI=1S/C22H22N3O4/c1-29-19-10-8-16(9-11-19)20-14-23(22-7-2-3-12-24(20)22)15-21(26)17-5-4-6-18(13-17)25(27)28/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3/q+1
• InChIKey: WFRPXUBJKIBSFC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 78.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?

The IUPAC name of 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone (CID 6617637) is 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone.

What is the SMILES notation for 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?

The canonical SMILES for 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is COc1ccc(-c2c[n+](CC(=O)c3cccc([N+](=O)[O-])c3)c3n2CCCC3)cc1.

What is the InChIKey of 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?

The InChIKey is WFRPXUBJKIBSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O4/c1-29-19-10-8-16(9-11-19)20-14-23(22-7-2-3-12-24(20)22)15-21(26)17-5-4-6-18(13-17)25(27)28/h4-6,8-11,13-14H,2-3,7,12,15H2,1H3/q+1.

What are the key properties of 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone?

2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone has a molecular weight of 392.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 6617637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).