1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide

C24H27BrN2O3 — CID 44661797

IUPAC1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C24H27N2O3.BrH/c1-4-29-21-13-9-19(10-14-21)24(27)17(2)26-16-22(25-15-5-6-23(25)26)18-7-11-20(28-3)12-8-18;/h7-14,16-17H,4-6,15H2,1-3H3;1H/q+1;/p-1
InChIKeyZIJXRYNUKUCFDG-UHFFFAOYSA-M
MW471.40 g/mol
LogP1.24
Rot. Bonds7

About 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide

1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide (PubChem CID 44661797) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide
PubChem CID44661797
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide
SMILESCCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C24H27N2O3.BrH/c1-4-29-21-13-9-19(10-14-21)24(27)17(2)26-16-22(25-15-5-6-23(25)26)18-7-11-20(28-3)12-8-18;/h7-14,16-17H,4-6,15H2,1-3H3;1H/q+1;/p-1
InChIKeyZIJXRYNUKUCFDG-UHFFFAOYSA-M
XLogP1.24
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide (CID 44661797) is 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide is CCOc1ccc(C(=O)C(C)[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1.[Br-].
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide?
The InChIKey is ZIJXRYNUKUCFDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O3.BrH/c1-4-29-21-13-9-19(10-14-21)24(27)17(2)26-16-22(25-15-5-6-23(25)26)18-7-11-20(28-3)12-8-18;/h7-14,16-17H,4-6,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide?
1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide has a molecular weight of 471.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]propan-1-one bromide is sourced from PubChem (CID 44661797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).