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

C23H21BrClN3O2 — CID 12005783

IUPAC2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide
SMILESO=C1c2ccccc2C(=O)N1CCC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Br-]
InChIInChI=1S/C23H21ClN3O2.BrH/c24-17-10-8-16(9-11-17)20-15-25(21-7-3-13-26(20)21)12-4-14-27-22(28)18-5-1-2-6-19(18)23(27)29;/h1-2,5-6,8-11,15H,3-4,7,12-14H2;1H/q+1;/p-1
InChIKeyDHZBPNWRZLVOCN-UHFFFAOYSA-M
MW486.80 g/mol
LogP0.73
Rot. Bonds5

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

2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide (PubChem CID 12005783) has the molecular formula C23H21BrClN3O2 and a molecular weight of 486.80 g/mol. Its IUPAC name is 2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide.

Molecular Properties

Compound Name2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide
PubChem CID12005783
Molecular FormulaC23H21BrClN3O2
Molecular Weight486.80 g/mol
Exact Mass485.05
IUPAC Name2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide
SMILESO=C1c2ccccc2C(=O)N1CCC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Br-]
InChIInChI=1S/C23H21ClN3O2.BrH/c24-17-10-8-16(9-11-17)20-15-25(21-7-3-13-26(20)21)12-4-14-27-22(28)18-5-1-2-6-19(18)23(27)29;/h1-2,5-6,8-11,15H,3-4,7,12-14H2;1H/q+1;/p-1
InChIKeyDHZBPNWRZLVOCN-UHFFFAOYSA-M
XLogP0.73
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.80
LogP ≤ 50.73
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-chlorophenyl)-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-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide (CID 12005783) is 2-[3-[3-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide is O=C1c2ccccc2C(=O)N1CCC[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2.[Br-].
What is the InChIKey of 2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide?
The InChIKey is DHZBPNWRZLVOCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21ClN3O2.BrH/c24-17-10-8-16(9-11-17)20-15-25(21-7-3-13-26(20)21)12-4-14-27-22(28)18-5-1-2-6-19(18)23(27)29;/h1-2,5-6,8-11,15H,3-4,7,12-14H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide?
2-[3-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide has a molecular weight of 486.80 g/mol, XLogP of 0.73, 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-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 12005783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).