1-[(4-bromophenyl)methyl]-4-[(4,5-dimethoxy-2-nitro-phenyl)methyl]piperazin-1-ium; 2-oxidanyl-2-oxidanylidene-ethanoate

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-[(4,5-dimethoxy-2-nitro-phenyl)methyl]piperazin-1-ium; 2-oxidanyl-2-oxidanylidene-ethanoate Openeye Name: 1-[(4-bromophenyl)methyl]-4-[(4,5-dimethoxy-2-nitro-phenyl)methyl]piperazin-1-ium; 2-hydroxy-2-oxo-acetate CAS Name: 1-[(4-bromophenyl)methyl]-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-ium; 2-hydroxy-2-oxoacetate IUPAC Name: 1-[(4-bromophenyl)methyl]-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-ium; 2-hydroxy-2-oxoacetate Traditional Name: 1-(4-bromobenzyl)-4-(4,5-dimethoxy-2-nitro-benzyl)piperazin-1-ium binoxalate Formula: C22H26BrN3O8 MolecularWeight: 540.36114

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)CN2CC[NH+](CC2)CC3=CC=C(C=C3)Br)[N+](=O)[O-])OC.C(=O)(C(=O)[O-])O

Isomeric SMILES

COC1=C(C=C(C(=C1)CN2CC[NH+](CC2)CC3=CC=C(C=C3)Br)[N+](=O)[O-])OC.C(=O)(C(=O)[O-])O

InChI

InChI=1S/C20H24BrN3O4.C2H2O4/c1-27-19-11-16(18(24(25)26)12-20(19)28-2)14-23-9-7-22(8-10-23)13-15-3-5-17(21)6-4-15;3-1(4)2(5)6/h3-6,11-12H,7-10,13-14H2,1-2H3;(H,3,4)(H,5,6)