1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-piperonyl-piperazin-4-ium Formula: C19H22N3O6S+ MolecularWeight: 420.45948

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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