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

Systemtic Name: 6-ethoxy-3-(4-methylphenyl)sulfonyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinolin-1-ium Openeye Name: 4-(4-benzylpiperazin-4-ium-1-yl)-6-ethoxy-3-(p-tolylsulfonyl)quinolin-1-ium CAS Name: 6-ethoxy-3-(4-methylphenyl)sulfonyl-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]quinolin-1-ium IUPAC Name: 4-(4-benzylpiperazin-4-ium-1-yl)-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-6-ethoxy-3-tosyl-quinolin-1-ium Formula: C29H33N3O3S+2 MolecularWeight: 503.65562

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=C(C=C3)C)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=C(C=C3)C)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C29H31N3O3S/c1-3-35-24-11-14-27-26(19-24)29(28(20-30-27)36(33,34)25-12-9-22(2)10-13-25)32-17-15-31(16-18-32)21-23-7-5-4-6-8-23/h4-14,19-20H,3,15-18,21H2,1-2H3/p+2