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

Systemtic Name: 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-isoquinolin-2-ium-2-yl-ethanone Openeye Name: 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-isoquinolin-2-ium-2-yl-ethanone CAS Name: 1-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-2-(2-isoquinolin-2-iumyl)ethanone IUPAC Name: 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-isoquinolin-2-ium-2-ylethanone Traditional Name: 1-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-isoquinolin-2-ium-2-yl-ethanone Formula: C23H26N3O3S+ MolecularWeight: 424.53584

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C23H26N3O3S/c1-18-7-8-22(19(2)15-18)30(28,29)26-13-11-25(12-14-26)23(27)17-24-10-9-20-5-3-4-6-21(20)16-24/h3-10,15-16H,11-14,17H2,1-2H3/q+1