2-[4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperazin-1-ium-1-yl]ethyl 2-methylquinoline-4-carboxylate

Systemtic Name: 2-[4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]piperazin-1-ium-1-yl]ethyl 2-methylquinoline-4-carboxylate Openeye Name: 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 2-methylquinoline-4-carboxylate CAS Name: 2-methyl-4-quinolinecarboxylic acid 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-piperazin-1-iumyl]ethyl ester IUPAC Name: 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl 2-methylquinoline-4-carboxylate Traditional Name: 2-methylcinchoninic acid 2-[4-(1,1-diketo-1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl ester Formula: C24H25N4O4S+ MolecularWeight: 465.5447

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC=CC=C2C(=C1)C(=O)OCC[NH+]3CCN(CC3)C4=NS(=O)(=O)C5=CC=CC=C54

Isomeric SMILES

CC1=NC2=CC=CC=C2C(=C1)C(=O)OCC[NH+]3CCN(CC3)C4=NS(=O)(=O)C5=CC=CC=C54

InChI

InChI=1S/C24H24N4O4S/c1-17-16-20(18-6-2-4-8-21(18)25-17)24(29)32-15-14-27-10-12-28(13-11-27)23-19-7-3-5-9-22(19)33(30,31)26-23/h2-9,16H,10-15H2,1H3/p+1