4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide

Systemtic Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide Openeye Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide CAS Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]-N-methyl-3-nitrobenzenesulfonamide IUPAC Name: 4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-N-methyl-3-nitrobenzenesulfonamide Traditional Name: N-methyl-3-nitro-4-(4-veratrylpiperazin-4-ium-1-yl)benzenesulfonamide Formula: C20H27N4O6S+ MolecularWeight: 451.51658

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Descriptors Computed from Structure

Canonical SMILES:

CNS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC(=C(C=C3)OC)OC)[N+](=O)[O-]

Isomeric SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC(=C(C=C3)OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H26N4O6S/c1-21-31(27,28)16-5-6-17(18(13-16)24(25)26)23-10-8-22(9-11-23)14-15-4-7-19(29-2)20(12-15)30-3/h4-7,12-13,21H,8-11,14H2,1-3H3/p+1