2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone

C23H25N2O+ — CID 2027063

IUPAC2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C23H25N2O/c1-17(2)18-10-12-20(13-11-18)22(26)16-24-15-21(19-7-4-3-5-8-19)25-14-6-9-23(24)25/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3/q+1
InChIKeyJQSVCVYWJSWBHL-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.40
Rot. Bonds5

About 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone

2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 2027063) has the molecular formula C23H25N2O+ and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
PubChem CID2027063
Molecular FormulaC23H25N2O+
Molecular Weight345.47 g/mol
Exact Mass345.20
IUPAC Name2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C23H25N2O/c1-17(2)18-10-12-20(13-11-18)22(26)16-24-15-21(19-7-4-3-5-8-19)25-14-6-9-23(24)25/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3/q+1
InChIKeyJQSVCVYWJSWBHL-UHFFFAOYSA-N
XLogP4.40
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.40
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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone (CID 2027063) is 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1.
What is the InChIKey of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is JQSVCVYWJSWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O/c1-17(2)18-10-12-20(13-11-18)22(26)16-24-15-21(19-7-4-3-5-8-19)25-14-6-9-23(24)25/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3/q+1.
What are the key properties of 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 345.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 2027063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).