2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone bromide

Systemtic Name: 2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-yl-ethanone bromide Openeye Name: 2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide CAS Name: 2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]-1-pyridin-1-iumyl]-1-thiophen-2-ylethanone bromide IUPAC Name: 2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide Traditional Name: 2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-(2-thienyl)ethanone bromide Formula: C21H18BrN3O2S MolecularWeight: 456.35552

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OCC2=CC(=NN2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)OCC2=CC(=NN2)C3=C[N+](=CC=C3)CC(=O)C4=CC=CS4.[Br-]

InChI

InChI=1S/C21H18N3O2S.BrH/c25-20(21-9-5-11-27-21)14-24-10-4-6-16(13-24)19-12-17(22-23-19)15-26-18-7-2-1-3-8-18;/h1-13H,14-15H2,(H,22,23);1H/q+1;/p-1