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

C20H15Cl4N2O+ — CID 1397663

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

1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (PubChem CID 1397663) has the molecular formula C20H15Cl4N2O+ and a molecular weight of 441.17 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
• PubChem CID: 1397663
• Molecular Formula: C20H15Cl4N2O+
• Molecular Weight: 441.17 g/mol
• Exact Mass: 438.99
• IUPAC Name: 1-(2,4-dichlorophenyl)-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)cc1Cl
• InChI: InChI=1S/C20H15Cl4N2O/c21-13-4-5-14(16(23)9-13)19(27)11-25-10-18(26-7-1-2-20(25)26)12-3-6-15(22)17(24)8-12/h3-6,8-10H,1-2,7,11H2/q+1
• InChIKey: QXMGGJVLJXDJCG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 25.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.17
LogP ≤ 5	5.89
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-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?

The IUPAC name of 1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (CID 1397663) is 1-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?

The canonical SMILES for 1-(2,4-dichlorophenyl)-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)cc1Cl.

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

The InChIKey is QXMGGJVLJXDJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl4N2O/c21-13-4-5-14(16(23)9-13)19(27)11-25-10-18(26-7-1-2-20(25)26)12-3-6-15(22)17(24)8-12/h3-6,8-10H,1-2,7,11H2/q+1.

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

1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone has a molecular weight of 441.17 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 1397663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).