2-isoquinolin-2-ium-2-yl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

Systemtic Name: 2-isoquinolin-2-ium-2-yl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone Openeye Name: 2-isoquinolin-2-ium-2-yl-1-[4-(p-tolylsulfonyl)piperazin-1-yl]ethanone CAS Name: 2-(2-isoquinolin-2-iumyl)-1-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]ethanone IUPAC Name: 2-isoquinolin-2-ium-2-yl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone Traditional Name: 2-isoquinolin-2-ium-2-yl-1-(4-tosylpiperazino)ethanone Formula: C22H24N3O3S+ MolecularWeight: 410.50926

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C[N+]3=CC4=CC=CC=C4C=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C[N+]3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C22H24N3O3S/c1-18-6-8-21(9-7-18)29(27,28)25-14-12-24(13-15-25)22(26)17-23-11-10-19-4-2-3-5-20(19)16-23/h2-11,16H,12-15,17H2,1H3/q+1