ethanedioic acid; 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine

Systemtic Name: ethanedioic acid; 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine Openeye Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid CAS Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid IUPAC Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid Traditional Name: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrobenzyl)piperazine; oxalic acid Formula: C22H25N3O9 MolecularWeight: 475.4486

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCO2)CN3CCN(CC3)CC4=CC(=CC=C4)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

COC1=CC(=CC2=C1OCO2)CN3CCN(CC3)CC4=CC(=CC=C4)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C20H23N3O5.C2H2O4/c1-26-18-10-16(11-19-20(18)28-14-27-19)13-22-7-5-21(6-8-22)12-15-3-2-4-17(9-15)23(24)25;3-1(4)2(5)6/h2-4,9-11H,5-8,12-14H2,1H3;(H,3,4)(H,5,6)