2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-[4-(phenylmethyl)piperazin-1-yl]ethanone bromide

Systemtic Name: 2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]-1-[4-(phenylmethyl)piperazin-1-yl]ethanone bromide Openeye Name: 1-(4-benzylpiperazin-1-yl)-2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone bromide CAS Name: 2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]-1-pyridin-1-iumyl]-1-[4-(phenylmethyl)-1-piperazinyl]ethanone bromide IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone bromide Traditional Name: 1-(4-benzylpiperazino)-2-[3-[5-(phenoxymethyl)-1H-pyrazol-3-yl]pyridin-1-ium-1-yl]ethanone bromide Formula: C28H30BrN5O2 MolecularWeight: 548.4741

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C(=O)C[N+]3=CC=CC(=C3)C4=NNC(=C4)COC5=CC=CC=C5.[Br-]

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)C[N+]3=CC=CC(=C3)C4=NNC(=C4)COC5=CC=CC=C5.[Br-]

InChI

InChI=1S/C28H30N5O2.BrH/c34-28(33-16-14-31(15-17-33)19-23-8-3-1-4-9-23)21-32-13-7-10-24(20-32)27-18-25(29-30-27)22-35-26-11-5-2-6-12-26;/h1-13,18,20H,14-17,19,21-22H2,(H,29,30);1H/q+1;/p-1