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

C24H24N3O2+ — CID 1400004

IUPAC2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione
SMILESCc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1
InChIInChI=1S/C24H24N3O2/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/q+1
InChIKeyNJEXETIXZPXQDL-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.38
Rot. Bonds5

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

2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione (PubChem CID 1400004) has the molecular formula C24H24N3O2+ and a molecular weight of 386.48 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.

Molecular Properties

Compound Name2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione
PubChem CID1400004
Molecular FormulaC24H24N3O2+
Molecular Weight386.48 g/mol
Exact Mass386.19
IUPAC Name2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione
SMILESCc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1
InChIInChI=1S/C24H24N3O2/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/q+1
InChIKeyNJEXETIXZPXQDL-UHFFFAOYSA-N
XLogP3.38
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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?
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 (CID 1400004) is 2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione.
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?
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 is Cc1ccc(-c2c[n+](CCCN3C(=O)c4ccccc4C3=O)c3n2CCC3)cc1.
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?
The InChIKey is NJEXETIXZPXQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N3O2/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/q+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?
2-[3-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 386.48 g/mol, XLogP of 3.38, 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 is sourced from PubChem (CID 1400004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).