3-[1-(4-cyanoiminopiperazin-4-ium-1-yl)-1-methylsulfanyl-ethyl]-2-phenyl-quinoline-4-carboxylic acid

Systemtic Name: 3-[1-(4-cyanoiminopiperazin-4-ium-1-yl)-1-methylsulfanyl-ethyl]-2-phenyl-quinoline-4-carboxylic acid Openeye Name: 3-[1-(4-cyanoiminopiperazin-4-ium-1-yl)-1-methylsulfanyl-ethyl]-2-phenyl-quinoline-4-carboxylic acid CAS Name: 3-[1-(4-cyanoimino-1-piperazin-4-iumyl)-1-(methylthio)ethyl]-2-phenyl-4-quinolinecarboxylic acid IUPAC Name: 3-[1-(4-cyanoiminopiperazin-4-ium-1-yl)-1-methylsulfanylethyl]-2-phenylquinoline-4-carboxylic acid Traditional Name: 3-[1-(4-cyanoiminopiperazin-4-ium-1-yl)-1-(methylthio)ethyl]-2-phenyl-cinchoninic acid Formula: C24H24N5O2S+ MolecularWeight: 446.54466

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)O)(N4CC[N+](=NC#N)CC4)SC

Isomeric SMILES

CC(C1=C(C2=CC=CC=C2N=C1C3=CC=CC=C3)C(=O)O)(N4CC[N+](=NC#N)CC4)SC

InChI

InChI=1S/C24H23N5O2S/c1-24(32-2,28-12-14-29(15-13-28)26-16-25)21-20(23(30)31)18-10-6-7-11-19(18)27-22(21)17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3/p+1