[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone

C31H25N2O4+ — CID 171905058

About [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone

[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone (PubChem CID 171905058) has the molecular formula C31H25N2O4+ and a molecular weight of 489.55 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone
• PubChem CID: 171905058
• Molecular Formula: C31H25N2O4+
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.18
• IUPAC Name: [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone
• SMILES: COc1ccc(-c2c(C(=O)c3cccc4ccccc34)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C31H25N2O4/c1-20-27(31(34)26-15-9-13-21-10-7-8-14-25(21)26)28(22-16-18-24(37-3)19-17-22)30(33(35)36)29(32(20)2)23-11-5-4-6-12-23/h4-19H,1-3H3/q+1
• InChIKey: YTDPLSLJOFXVTK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 73.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone (CID 171905058) is [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone.

What is the SMILES notation for [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone?

The canonical SMILES for [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone is COc1ccc(-c2c(C(=O)c3cccc4ccccc34)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1.

What is the InChIKey of [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone?

The InChIKey is YTDPLSLJOFXVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N2O4/c1-20-27(31(34)26-15-9-13-21-10-7-8-14-25(21)26)28(22-16-18-24(37-3)19-17-22)30(33(35)36)29(32(20)2)23-11-5-4-6-12-23/h4-19H,1-3H3/q+1.

What are the key properties of [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone?

[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 489.55 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 171905058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).