1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(4-methyl-3-nitro-phenyl)sulfonyl-4-piperonyl-piperazin-4-ium Formula: C19H22N3O6S+ MolecularWeight: 420.45948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C19H21N3O6S/c1-14-2-4-16(11-17(14)22(23)24)29(25,26)21-8-6-20(7-9-21)12-15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3/p+1