(E)-but-2-enedioic acid; 5-chloranyl-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline

Systemtic Name: (E)-but-2-enedioic acid; 5-chloranyl-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline Openeye Name: 5-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline; fumaric acid CAS Name: (E)-2-butenedioic acid; 5-chloro-3-[(4-methyl-1-piperazinyl)methyl]-1-phenyl-3,4-dihydroisoquinoline IUPAC Name: (E)-but-2-enedioic acid; 5-chloro-3-[(4-methylpiperazin-1-yl)methyl]-1-phenyl-3,4-dihydroisoquinoline Traditional Name: 5-chloro-3-[(4-methylpiperazino)methyl]-1-phenyl-3,4-dihydroisoquinoline; fumaric acid Formula: C29H32ClN3O8 MolecularWeight: 586.03268

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CC2CC3=C(C=CC=C3Cl)C(=N2)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCN(CC1)CC2N=C(C3=C(C2)C(=CC=C3)Cl)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H24ClN3.2C4H4O4/c1-24-10-12-25(13-11-24)15-17-14-19-18(8-5-9-20(19)22)21(23-17)16-6-3-2-4-7-16;2*5-3(6)1-2-4(7)8/h2-9,17H,10-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+