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

C27H22BrN2O4+ — CID 171905041

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

(4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone (PubChem CID 171905041) has the molecular formula C27H22BrN2O4+ and a molecular weight of 518.39 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone.

Molecular Properties

• Compound Name: (4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone
• PubChem CID: 171905041
• Molecular Formula: C27H22BrN2O4+
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.08
• IUPAC Name: (4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone
• SMILES: COc1ccc(-c2c(C(=O)c3ccc(Br)cc3)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H22BrN2O4/c1-17-23(27(31)20-9-13-21(28)14-10-20)24(18-11-15-22(34-3)16-12-18)26(30(32)33)25(29(17)2)19-7-5-4-6-8-19/h4-16H,1-3H3/q+1
• InChIKey: RVGRHVWSZBNKRN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 73.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	6.06
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-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone?

The IUPAC name of (4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone (CID 171905041) is (4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone.

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

The canonical SMILES for (4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone is COc1ccc(-c2c(C(=O)c3ccc(Br)cc3)c(C)[n+](C)c(-c3ccccc3)c2[N+](=O)[O-])cc1.

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

The InChIKey is RVGRHVWSZBNKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN2O4/c1-17-23(27(31)20-9-13-21(28)14-10-20)24(18-11-15-22(34-3)16-12-18)26(30(32)33)25(29(17)2)19-7-5-4-6-8-19/h4-16H,1-3H3/q+1.

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

(4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone has a molecular weight of 518.39 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone is sourced from PubChem (CID 171905041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).