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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

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