1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

C27H29N2O2+ — CID 4550405

About 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 4550405) has the molecular formula C27H29N2O2+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
• PubChem CID: 4550405
• Molecular Formula: C27H29N2O2+
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.22
• IUPAC Name: 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
• SMILES: COc1ccccc1N1C2=[N+](CCCCC2)CC1(O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C27H29N2O2/c1-31-25-13-8-7-12-24(25)29-26-14-6-3-9-19-28(26)20-27(29,30)23-17-15-22(16-18-23)21-10-4-2-5-11-21/h2,4-5,7-8,10-13,15-18,30H,3,6,9,14,19-20H2,1H3/q+1
• InChIKey: QXEFJTDATMWXKM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 35.71 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	413.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?

The IUPAC name of 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 4550405) is 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

What is the SMILES notation for 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?

The canonical SMILES for 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is COc1ccccc1N1C2=[N+](CCCCC2)CC1(O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?

The InChIKey is QXEFJTDATMWXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O2/c1-31-25-13-8-7-12-24(25)29-26-14-6-3-9-19-28(26)20-27(29,30)23-17-15-22(16-18-23)21-10-4-2-5-11-21/h2,4-5,7-8,10-13,15-18,30H,3,6,9,14,19-20H2,1H3/q+1.

What are the key properties of 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?

1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 413.54 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 4550405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).