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

C22H23N2O3+ — CID 1384103

IUPAC1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3cccc(OC)c3)c3n2CCC3)cc1
InChIInChI=1S/C22H23N2O3/c1-26-18-10-8-16(9-11-18)20-14-23(22-7-4-12-24(20)22)15-21(25)17-5-3-6-19(13-17)27-2/h3,5-6,8-11,13-14H,4,7,12,15H2,1-2H3/q+1
InChIKeyCRRAQQWAKKSHDG-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.29
Rot. Bonds6

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

1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (PubChem CID 1384103) has the molecular formula C22H23N2O3+ and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
PubChem CID1384103
Molecular FormulaC22H23N2O3+
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
SMILESCOc1ccc(-c2c[n+](CC(=O)c3cccc(OC)c3)c3n2CCC3)cc1
InChIInChI=1S/C22H23N2O3/c1-26-18-10-8-16(9-11-18)20-14-23(22-7-4-12-24(20)22)15-21(25)17-5-3-6-19(13-17)27-2/h3,5-6,8-11,13-14H,4,7,12,15H2,1-2H3/q+1
InChIKeyCRRAQQWAKKSHDG-UHFFFAOYSA-N
XLogP3.29
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.29
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-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone (CID 1384103) is 1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is COc1ccc(-c2c[n+](CC(=O)c3cccc(OC)c3)c3n2CCC3)cc1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
The InChIKey is CRRAQQWAKKSHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O3/c1-26-18-10-8-16(9-11-18)20-14-23(22-7-4-12-24(20)22)15-21(25)17-5-3-6-19(13-17)27-2/h3,5-6,8-11,13-14H,4,7,12,15H2,1-2H3/q+1.
What are the key properties of 1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone?
1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone has a molecular weight of 363.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 1384103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).