1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]ethanone

Systemtic Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]ethanone Openeye Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]ethanone CAS Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-nitrophenyl]ethanone IUPAC Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]ethanone Traditional Name: 1-[3-nitro-4-(4-piperonylpiperazin-4-ium-1-yl)phenyl]ethanone Formula: C20H22N3O5+ MolecularWeight: 384.40578

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O5/c1-14(24)16-3-4-17(18(11-16)23(25)26)22-8-6-21(7-9-22)12-15-2-5-19-20(10-15)28-13-27-19/h2-5,10-11H,6-9,12-13H2,1H3/p+1