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

C24H27N2O+ — CID 1416715

IUPAC1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C24H27N2O/c1-24(2,3)20-13-11-19(12-14-20)22(27)17-25-16-21(18-8-5-4-6-9-18)26-15-7-10-23(25)26/h4-6,8-9,11-14,16H,7,10,15,17H2,1-3H3/q+1
InChIKeyURTBVIYLUZUBBQ-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.57
Rot. Bonds4

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

1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone (PubChem CID 1416715) has the molecular formula C24H27N2O+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone
PubChem CID1416715
Molecular FormulaC24H27N2O+
Molecular Weight359.49 g/mol
Exact Mass359.21
IUPAC Name1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1
InChIInChI=1S/C24H27N2O/c1-24(2,3)20-13-11-19(12-14-20)22(27)17-25-16-21(18-8-5-4-6-9-18)26-15-7-10-23(25)26/h4-6,8-9,11-14,16H,7,10,15,17H2,1-3H3/q+1
InChIKeyURTBVIYLUZUBBQ-UHFFFAOYSA-N
XLogP4.57
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.57
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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Related Compounds

1-Phenylcarbamoylmethyl-3-p-tolyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16682349
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]benzamide
CID 134369552
6-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide
CID 21879620
(4-fluorophenyl)-[2-(4-methylphenyl)-1H-imidazol-5-yl]methanone
CID 49787838
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-phenylethanone
CID 66558380
1-cyclohexyl-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethan-1-one
CID 70874768
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 70914178
(4-methylphenyl)-[5-(4-methylphenyl)-1H-imidazol-2-yl]methanone
CID 11087037
([1,1'-Biphenyl]-4-yl)[5-([1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]methanone
CID 346910
1-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-3-phenyl-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1399321
1-(4-methylbenzyl)-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 1400282
3-(4-Chlorophenyl)-1-[2-(4-cyclohexylphenyl)-2-oxoethyl]-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1986965

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone (CID 1416715) is 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone is CC(C)(C)c1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?
The InChIKey is URTBVIYLUZUBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O/c1-24(2,3)20-13-11-19(12-14-20)22(27)17-25-16-21(18-8-5-4-6-9-18)26-15-7-10-23(25)26/h4-6,8-9,11-14,16H,7,10,15,17H2,1-3H3/q+1.
What are the key properties of 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone?
1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone has a molecular weight of 359.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)ethanone is sourced from PubChem (CID 1416715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).