ethanedioic acid; 2-[4-(4-methylpiperazin-1-yl)butyl]isoindole-1,3-dione

Systemtic Name: ethanedioic acid; 2-[4-(4-methylpiperazin-1-yl)butyl]isoindole-1,3-dione Openeye Name: 2-[4-(4-methylpiperazin-1-yl)butyl]isoindoline-1,3-dione; oxalic acid CAS Name: 2-[4-(4-methyl-1-piperazinyl)butyl]isoindole-1,3-dione; oxalic acid IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)butyl]isoindole-1,3-dione; oxalic acid Traditional Name: 2-[4-(4-methylpiperazino)butyl]isoindoline-1,3-quinone; oxalic acid Formula: C21H27N3O10 MolecularWeight: 481.45318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CCCCN2C(=O)C3=CC=CC=C3C2=O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

CN1CCN(CC1)CCCCN2C(=O)C3=CC=CC=C3C2=O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H23N3O2.2C2H2O4/c1-18-10-12-19(13-11-18)8-4-5-9-20-16(21)14-6-2-3-7-15(14)17(20)22;2*3-1(4)2(5)6/h2-3,6-7H,4-5,8-13H2,1H3;2*(H,3,4)(H,5,6)