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

C24H20BrClN2O — CID 44665841

IUPAC2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C24H20ClN2O.BrH/c25-19-12-10-18(11-13-19)22-15-26(24-9-4-14-27(22)24)16-23(28)21-8-3-6-17-5-1-2-7-20(17)21;/h1-3,5-8,10-13,15H,4,9,14,16H2;1H/q+1;/p-1
InChIKeyFCFOEEZGPXAJPZ-UHFFFAOYSA-M
MW467.79 g/mol
LogP2.08
Rot. Bonds4

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

2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (PubChem CID 44665841) has the molecular formula C24H20BrClN2O and a molecular weight of 467.79 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
PubChem CID44665841
Molecular FormulaC24H20BrClN2O
Molecular Weight467.79 g/mol
Exact Mass466.04
IUPAC Name2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
SMILESO=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1cccc2ccccc12.[Br-]
InChIInChI=1S/C24H20ClN2O.BrH/c25-19-12-10-18(11-13-19)22-15-26(24-9-4-14-27(22)24)16-23(28)21-8-3-6-17-5-1-2-7-20(17)21;/h1-3,5-8,10-13,15H,4,9,14,16H2;1H/q+1;/p-1
InChIKeyFCFOEEZGPXAJPZ-UHFFFAOYSA-M
XLogP2.08
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.79
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide (CID 44665841) is 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1cccc2ccccc12.[Br-].
What is the InChIKey of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
The InChIKey is FCFOEEZGPXAJPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20ClN2O.BrH/c25-19-12-10-18(11-13-19)22-15-26(24-9-4-14-27(22)24)16-23(28)21-8-3-6-17-5-1-2-7-20(17)21;/h1-3,5-8,10-13,15H,4,9,14,16H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide?
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide has a molecular weight of 467.79 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide is sourced from PubChem (CID 44665841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).