[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [2-methoxy-4-[(Z)-(4-methyl-1-piperazin-4-iumyl)iminomethyl]phenyl] ester IUPAC Name: [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] ester Formula: C21H28N3O4S+ MolecularWeight: 418.52972

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=C(C=C(C=C2)C=NN3CC[NH+](CC3)C)OC

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=C(C=C(C=C2)/C=N\N3CC[NH+](CC3)C)OC

InChI

InChI=1S/C21H27N3O4S/c1-16-5-6-17(2)21(13-16)29(25,26)28-19-8-7-18(14-20(19)27-4)15-22-24-11-9-23(3)10-12-24/h5-8,13-15H,9-12H2,1-4H3/p+1/b22-15-