(3S)-2-ethylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: (3S)-2-ethylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: (3S)-2-ethylsulfonyl-N-[2-[4-(m-tolyl)piperazin-1-ium-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: (3S)-2-ethylsulfonyl-N-[2-[4-(3-methylphenyl)-1-piperazin-1-iumyl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: (3S)-2-ethylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: (3S)-2-esyl-N-[2-[4-(m-tolyl)piperazin-1-ium-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C25H35N4O3S+ MolecularWeight: 471.6354

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NCC[NH+]3CCN(CC3)C4=CC=CC(=C4)C

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)NCC[NH+]3CCN(CC3)C4=CC=CC(=C4)C

InChI

InChI=1S/C25H34N4O3S/c1-3-33(31,32)29-19-22-9-5-4-8-21(22)18-24(29)25(30)26-11-12-27-13-15-28(16-14-27)23-10-6-7-20(2)17-23/h4-10,17,24H,3,11-16,18-19H2,1-2H3,(H,26,30)/p+1/t24-/m0/s1