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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-chloranyl-4-nitro-phenoxy)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-chloro-4-nitro-phenoxy)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(2-chloro-4-nitrophenoxy)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone Traditional Name: 2-(2-chloro-4-nitro-phenoxy)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C20H21ClN3O6+ MolecularWeight: 434.85024

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=C(C=C(C=C4)[N+](=O)[O-])Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=C(C=C(C=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H20ClN3O6/c21-16-10-15(24(26)27)2-4-17(16)28-12-20(25)23-7-5-22(6-8-23)11-14-1-3-18-19(9-14)30-13-29-18/h1-4,9-10H,5-8,11-13H2/p+1