(E)-but-2-enedioic acid; 7-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline

Systemtic Name: (E)-but-2-enedioic acid; 7-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline Openeye Name: fumaric acid; 7-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline CAS Name: (E)-2-butenedioic acid; 7-methyl-3-[(4-methyl-1-piperazinyl)methyl]-1-phenyl-3,4-dihydroisoquinoline IUPAC Name: (E)-but-2-enedioic acid; 7-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline Traditional Name: fumaric acid; 7-methyl-3-[(4-methylpiperazino)methyl]-1-phenyl-3,4-dihydroisoquinoline Formula: C30H35N3O8 MolecularWeight: 565.6142

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(CC(N=C2C3=CC=CC=C3)CN4CCN(CC4)C)C=C1.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)CC(N=C2C3=CC=CC=C3)CN4CCN(CC4)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H27N3.2C4H4O4/c1-17-8-9-19-15-20(16-25-12-10-24(2)11-13-25)23-22(21(19)14-17)18-6-4-3-5-7-18;2*5-3(6)1-2-4(7)8/h3-9,14,20H,10-13,15-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+