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

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-methoxy-3-nitro-phenyl)methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-methoxy-3-nitro-phenyl)methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-(4-methoxy-3-nitrophenyl)methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-methoxy-3-nitrophenyl)methanone Traditional Name: (4-methoxy-3-nitro-phenyl)-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C20H22N3O6+ MolecularWeight: 400.40518

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O6/c1-27-17-5-3-15(11-16(17)23(25)26)20(24)22-8-6-21(7-9-22)12-14-2-4-18-19(10-14)29-13-28-18/h2-5,10-11H,6-9,12-13H2,1H3/p+1