2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine

C33H25N3O2+2 — CID 168758183

About 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine

2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine (PubChem CID 168758183) has the molecular formula C33H25N3O2+2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine.

Molecular Properties

• Compound Name: 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine
• PubChem CID: 168758183
• Molecular Formula: C33H25N3O2+2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.19
• IUPAC Name: 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine
• SMILES: C[N+]1=C=[N+](c2cccc(Oc3cccc(-c4cc(-c5cccc(Oc6ccccc6)c5)ccn4)c3)c2)C=C1
• InChI: InChI=1S/C33H25N3O2/c1-35-18-19-36(24-35)28-10-7-15-32(23-28)38-31-14-6-9-27(21-31)33-22-26(16-17-34-33)25-8-5-13-30(20-25)37-29-11-3-2-4-12-29/h2-23H,1H3/q+2
• InChIKey: OTPPVWPAIVWUBX-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 37.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

The IUPAC name of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine (CID 168758183) is 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine.

What is the SMILES notation for 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

The canonical SMILES for 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine is C[N+]1=C=[N+](c2cccc(Oc3cccc(-c4cc(-c5cccc(Oc6ccccc6)c5)ccn4)c3)c2)C=C1.

What is the InChIKey of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

The InChIKey is OTPPVWPAIVWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O2/c1-35-18-19-36(24-35)28-10-7-15-32(23-28)38-31-14-6-9-27(21-31)33-22-26(16-17-34-33)25-8-5-13-30(20-25)37-29-11-3-2-4-12-29/h2-23H,1H3/q+2.

What are the key properties of 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine?

2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine has a molecular weight of 495.58 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine is sourced from PubChem (CID 168758183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).