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

C19H19BrN2O2S — CID 16682330

IUPAC2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1.[Br-]
InChIInChI=1S/C19H19N2O2S.BrH/c1-23-15-8-6-14(7-9-15)16-12-20(19-5-2-10-21(16)19)13-17(22)18-4-3-11-24-18;/h3-4,6-9,11-12H,2,5,10,13H2,1H3;1H/q+1;/p-1
InChIKeyAPPQFSSIMMTQCV-UHFFFAOYSA-M
MW419.34 g/mol
LogP0.35
Rot. Bonds5

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

2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide (PubChem CID 16682330) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
PubChem CID16682330
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1.[Br-]
InChIInChI=1S/C19H19N2O2S.BrH/c1-23-15-8-6-14(7-9-15)16-12-20(19-5-2-10-21(16)19)13-17(22)18-4-3-11-24-18;/h3-4,6-9,11-12H,2,5,10,13H2,1H3;1H/q+1;/p-1
InChIKeyAPPQFSSIMMTQCV-UHFFFAOYSA-M
XLogP0.35
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 50.35
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 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide (CID 16682330) is 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide is COc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1.[Br-].
What is the InChIKey of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The InChIKey is APPQFSSIMMTQCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2O2S.BrH/c1-23-15-8-6-14(7-9-15)16-12-20(19-5-2-10-21(16)19)13-17(22)18-4-3-11-24-18;/h3-4,6-9,11-12H,2,5,10,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide has a molecular weight of 419.34 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 16682330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).