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

C23H22BrN3O2 — CID 12005695

IUPAC2-[3-(3-phenyl-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(-c2ccccc2)n2c1CCC2.[Br-]
InChIInChI=1S/C23H22N3O2.BrH/c27-22-18-10-4-5-11-19(18)23(28)26(22)15-7-13-24-16-20(17-8-2-1-3-9-17)25-14-6-12-21(24)25;/h1-5,8-11,16H,6-7,12-15H2;1H/q+1;/p-1
InChIKeyNSNHUOUDOUSLNP-UHFFFAOYSA-M
MW452.35 g/mol
LogP0.08
Rot. Bonds5

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

2-[3-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)propyl]isoindole-1,3-dione bromide (PubChem CID 12005695) has the molecular formula C23H22BrN3O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-[3-(3-phenyl-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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)propyl]isoindole-1,3-dione bromide
PubChem CID12005695
Molecular FormulaC23H22BrN3O2
Molecular Weight452.35 g/mol
Exact Mass451.09
IUPAC Name2-[3-(3-phenyl-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(-c2ccccc2)n2c1CCC2.[Br-]
InChIInChI=1S/C23H22N3O2.BrH/c27-22-18-10-4-5-11-19(18)23(28)26(22)15-7-13-24-16-20(17-8-2-1-3-9-17)25-14-6-12-21(24)25;/h1-5,8-11,16H,6-7,12-15H2;1H/q+1;/p-1
InChIKeyNSNHUOUDOUSLNP-UHFFFAOYSA-M
XLogP0.08
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 50.08
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-phenyl-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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)propyl]isoindole-1,3-dione bromide (CID 12005695) is 2-[3-(3-phenyl-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-phenyl-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-phenyl-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(-c2ccccc2)n2c1CCC2.[Br-].
What is the InChIKey of 2-[3-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)propyl]isoindole-1,3-dione bromide?
The InChIKey is NSNHUOUDOUSLNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N3O2.BrH/c27-22-18-10-4-5-11-19(18)23(28)26(22)15-7-13-24-16-20(17-8-2-1-3-9-17)25-14-6-12-21(24)25;/h1-5,8-11,16H,6-7,12-15H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)propyl]isoindole-1,3-dione bromide?
2-[3-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)propyl]isoindole-1,3-dione bromide has a molecular weight of 452.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)propyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 12005695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).