1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone

C26H29N2O+ — CID 1399321

About 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone

1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone (PubChem CID 1399321) has the molecular formula C26H29N2O+ and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone
• PubChem CID: 1399321
• Molecular Formula: C26H29N2O+
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.23
• IUPAC Name: 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone
• SMILES: O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C26H29N2O/c29-25(23-15-13-21(14-16-23)20-8-3-1-4-9-20)19-27-18-24(22-10-5-2-6-11-22)28-17-7-12-26(27)28/h2,5-6,10-11,13-16,18,20H,1,3-4,7-9,12,17,19H2/q+1
• InChIKey: UVTQZGQWCQCZPF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 25.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?

The IUPAC name of 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone (CID 1399321) is 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone.

What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?

The canonical SMILES for 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone is O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc(C2CCCCC2)cc1.

What is the InChIKey of 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?

The InChIKey is UVTQZGQWCQCZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2O/c29-25(23-15-13-21(14-16-23)20-8-3-1-4-9-20)19-27-18-24(22-10-5-2-6-11-22)28-17-7-12-26(27)28/h2,5-6,10-11,13-16,18,20H,1,3-4,7-9,12,17,19H2/q+1.

What are the key properties of 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?

1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone has a molecular weight of 385.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone is sourced from PubChem (CID 1399321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).