ethanedioic acid; 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoquinoline

Systemtic Name: ethanedioic acid; 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoquinoline Openeye Name: oxalic acid; 1-[4-(p-tolylmethyl)piperazin-1-yl]isoquinoline CAS Name: 1-[4-[(4-methylphenyl)methyl]-1-piperazinyl]isoquinoline; oxalic acid IUPAC Name: 1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoquinoline; oxalic acid Traditional Name: 1-[4-(4-methylbenzyl)piperazino]isoquinoline; oxalic acid Formula: C23H25N3O4 MolecularWeight: 407.4623

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2CCN(CC2)C3=NC=CC4=CC=CC=C43.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC=C(C=C1)CN2CCN(CC2)C3=NC=CC4=CC=CC=C43.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H23N3.C2H2O4/c1-17-6-8-18(9-7-17)16-23-12-14-24(15-13-23)21-20-5-3-2-4-19(20)10-11-22-21;3-1(4)2(5)6/h2-11H,12-16H2,1H3;(H,3,4)(H,5,6)