2-isoquinolin-2-ium-2-yl-1-[4-(phenylsulfonyl)piperazin-1-yl]ethanone

Systemtic Name: 2-isoquinolin-2-ium-2-yl-1-[4-(phenylsulfonyl)piperazin-1-yl]ethanone Openeye Name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-isoquinolin-2-ium-2-yl-ethanone CAS Name: 1-[4-(benzenesulfonyl)-1-piperazinyl]-2-(2-isoquinolin-2-iumyl)ethanone IUPAC Name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-isoquinolin-2-ium-2-ylethanone Traditional Name: 1-(4-besylpiperazino)-2-isoquinolin-2-ium-2-yl-ethanone Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)C[N+]2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C(=O)C[N+]2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H22N3O3S/c25-21(17-22-11-10-18-6-4-5-7-19(18)16-22)23-12-14-24(15-13-23)28(26,27)20-8-2-1-3-9-20/h1-11,16H,12-15,17H2/q+1