2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide

C24H24BrN3O2 — CID 12005686

About 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide

2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide (PubChem CID 12005686) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide.

Molecular Properties

• Compound Name: 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide
• PubChem CID: 12005686
• Molecular Formula: C24H24BrN3O2
• Molecular Weight: 466.38 g/mol
• Exact Mass: 465.11
• IUPAC Name: 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide
• SMILES: Cc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1.[Br-]
• InChI: InChI=1S/C24H24N3O2.BrH/c1-17-9-11-18(12-10-17)21-16-25(22-8-4-14-26(21)22)13-5-15-27-23(28)19-6-2-3-7-20(19)24(27)29;/h2-3,6-7,9-12,16H,4-5,8,13-15H2,1H3;1H/q+1;/p-1
• InChIKey: JPRBZZISTFCMTI-UHFFFAOYSA-M
• XLogP: 0.39
• TPSA: 46.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.38
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide?

The IUPAC name of 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide (CID 12005686) is 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide.

What is the SMILES notation for 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide?

The canonical SMILES for 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide is Cc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1.[Br-].

What is the InChIKey of 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide?

The InChIKey is JPRBZZISTFCMTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N3O2.BrH/c1-17-9-11-18(12-10-17)21-16-25(22-8-4-14-26(21)22)13-5-15-27-23(28)19-6-2-3-7-20(19)24(27)29;/h2-3,6-7,9-12,16H,4-5,8,13-15H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide?

2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide has a molecular weight of 466.38 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 12005686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).