1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium

Systemtic Name: 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium Openeye Name: 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium CAS Name: 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-veratryl-piperazin-4-ium Formula: C20H26N3O6S+ MolecularWeight: 436.50194

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-])OC

InChI

InChI=1S/C20H25N3O6S/c1-28-19-7-4-15(12-20(19)29-2)14-21-8-10-22(11-9-21)17-6-5-16(30(3,26)27)13-18(17)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1