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

C23H25N2O2+ — CID 1416592

IUPAC1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCCc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H25N2O2/c1-3-17-6-8-19(9-7-17)22(26)16-24-15-21(25-14-4-5-23(24)25)18-10-12-20(27-2)13-11-18/h6-13,15H,3-5,14,16H2,1-2H3/q+1
InChIKeyFANWLXJOYIVBRZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.84
Rot. Bonds6

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

1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (PubChem CID 1416592) has the molecular formula C23H25N2O2+ and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
PubChem CID1416592
Molecular FormulaC23H25N2O2+
Molecular Weight361.47 g/mol
Exact Mass361.19
IUPAC Name1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCCc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1
InChIInChI=1S/C23H25N2O2/c1-3-17-6-8-19(9-7-17)22(26)16-24-15-21(25-14-4-5-23(24)25)18-10-12-20(27-2)13-11-18/h6-13,15H,3-5,14,16H2,1-2H3/q+1
InChIKeyFANWLXJOYIVBRZ-UHFFFAOYSA-N
XLogP3.84
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (CID 1416592) is 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is CCc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The InChIKey is FANWLXJOYIVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O2/c1-3-17-6-8-19(9-7-17)22(26)16-24-15-21(25-14-4-5-23(24)25)18-10-12-20(27-2)13-11-18/h6-13,15H,3-5,14,16H2,1-2H3/q+1.
What are the key properties of 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone has a molecular weight of 361.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 1416592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).