3-(4-methylphenyl)sulfonyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinolin-1-ium

Systemtic Name: 3-(4-methylphenyl)sulfonyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinolin-1-ium Openeye Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-(p-tolylsulfonyl)quinolin-1-ium CAS Name: 3-(4-methylphenyl)sulfonyl-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]quinolin-1-ium IUPAC Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-3-tosyl-quinolin-1-ium Formula: C27H29N3O2S+2 MolecularWeight: 459.60306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3[NH+]=C2)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=CC=CC=C3[NH+]=C2)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C27H27N3O2S/c1-21-11-13-23(14-12-21)33(31,32)26-19-28-25-10-6-5-9-24(25)27(26)30-17-15-29(16-18-30)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3/p+2