(E)-but-2-enedioic acid; ethyl 2-[3-(dimethylamino)propyl]-7-methoxy-1-oxidanylidene-isoquinoline-4-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; ethyl 2-[3-(dimethylamino)propyl]-7-methoxy-1-oxidanylidene-isoquinoline-4-carboxylate Openeye Name: ethyl 2-[3-(dimethylamino)propyl]-7-methoxy-1-oxo-isoquinoline-4-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-[3-(dimethylamino)propyl]-7-methoxy-1-oxo-4-isoquinolinecarboxylic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl 2-[3-(dimethylamino)propyl]-7-methoxy-1-oxoisoquinoline-4-carboxylate Traditional Name: 2-[3-(dimethylamino)propyl]-1-keto-7-methoxy-isoquinoline-4-carboxylic acid ethyl ester; fumaric acid Formula: C22H28N2O8 MolecularWeight: 448.46632

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN(C(=O)C2=C1C=CC(=C2)OC)CCCN(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOC(=O)C1=CN(C(=O)C2=C1C=CC(=C2)OC)CCCN(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H24N2O4.C4H4O4/c1-5-24-18(22)16-12-20(10-6-9-19(2)3)17(21)15-11-13(23-4)7-8-14(15)16;5-3(6)1-2-4(7)8/h7-8,11-12H,5-6,9-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+