1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide

C22H22BrFN2O — CID 44662656

IUPAC1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
SMILESCCc1ccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C22H22FN2O.BrH/c1-2-16-5-7-18(8-6-16)21(26)15-24-14-20(25-13-3-4-22(24)25)17-9-11-19(23)12-10-17;/h5-12,14H,2-4,13,15H2,1H3;1H/q+1;/p-1
InChIKeyFXRDZOKUJPIARZ-UHFFFAOYSA-M
MW429.33 g/mol
LogP0.98
Rot. Bonds5

About 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide

1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide (PubChem CID 44662656) has the molecular formula C22H22BrFN2O and a molecular weight of 429.33 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
PubChem CID44662656
Molecular FormulaC22H22BrFN2O
Molecular Weight429.33 g/mol
Exact Mass428.09
IUPAC Name1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
SMILESCCc1ccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C22H22FN2O.BrH/c1-2-16-5-7-18(8-6-16)21(26)15-24-14-20(25-13-3-4-22(24)25)17-9-11-19(23)12-10-17;/h5-12,14H,2-4,13,15H2,1H3;1H/q+1;/p-1
InChIKeyFXRDZOKUJPIARZ-UHFFFAOYSA-M
XLogP0.98
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 50.98
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 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide (CID 44662656) is 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide is CCc1ccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1.[Br-].
What is the InChIKey of 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide?
The InChIKey is FXRDZOKUJPIARZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22FN2O.BrH/c1-2-16-5-7-18(8-6-16)21(26)15-24-14-20(25-13-3-4-22(24)25)17-9-11-19(23)12-10-17;/h5-12,14H,2-4,13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide?
1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide has a molecular weight of 429.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 44662656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).