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

C20H16Cl3N2O+ — CID 1398854

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

1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (PubChem CID 1398854) has the molecular formula C20H16Cl3N2O+ and a molecular weight of 406.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
• PubChem CID: 1398854
• Molecular Formula: C20H16Cl3N2O+
• Molecular Weight: 406.72 g/mol
• Exact Mass: 405.03
• IUPAC Name: 1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
• SMILES: O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(Cl)cc1
• InChI: InChI=1S/C20H16Cl3N2O/c21-15-6-3-13(4-7-15)19(26)12-24-11-18(25-9-1-2-20(24)25)14-5-8-16(22)17(23)10-14/h3-8,10-11H,1-2,9,12H2/q+1
• InChIKey: WBOVVJSQGQXPGP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 25.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.72
LogP ≤ 5	5.23
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-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?

The IUPAC name of 1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (CID 1398854) is 1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

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

The canonical SMILES for 1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(Cl)cc1.

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

The InChIKey is WBOVVJSQGQXPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N2O/c21-15-6-3-13(4-7-15)19(26)12-24-11-18(25-9-1-2-20(24)25)14-5-8-16(22)17(23)10-14/h3-8,10-11H,1-2,9,12H2/q+1.

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

1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone has a molecular weight of 406.72 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 1398854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).