1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-nitrophenyl)ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-nitrophenyl)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-nitrophenyl)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(2-nitrophenyl)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-nitrophenyl)ethanone Traditional Name: 2-(2-nitrophenyl)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C20H22N3O5+ MolecularWeight: 384.40578

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CC4=CC=CC=C4[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CC4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5/c24-20(12-16-3-1-2-4-17(16)23(25)26)22-9-7-21(8-10-22)13-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2/p+1