ethanedioic acid; 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline

Systemtic Name: ethanedioic acid; 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[1-[(2-nitrophenyl)methyl]-4-piperidyl]-3,4-dihydro-1H-isoquinoline; oxalic acid CAS Name: 2-[1-[(2-nitrophenyl)methyl]-4-piperidinyl]-3,4-dihydro-1H-isoquinoline; oxalic acid IUPAC Name: 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline; oxalic acid Traditional Name: 2-[1-(2-nitrobenzyl)-4-piperidyl]-3,4-dihydro-1H-isoquinoline; oxalic acid Formula: C23H27N3O6 MolecularWeight: 441.47698

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1N2CCC3=CC=CC=C3C2)CC4=CC=CC=C4[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCC1N2CCC3=CC=CC=C3C2)CC4=CC=CC=C4[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C21H25N3O2.C2H2O4/c25-24(26)21-8-4-3-7-19(21)15-22-12-10-20(11-13-22)23-14-9-17-5-1-2-6-18(17)16-23;3-1(4)2(5)6/h1-8,20H,9-16H2;(H,3,4)(H,5,6)