(E)-but-2-enedioic acid; 5-[1-oxidanyl-2-(4-phenylbutan-2-ylamino)ethyl]-1H-pyridin-2-one; hydrate

Systemtic Name: (E)-but-2-enedioic acid; 5-[1-oxidanyl-2-(4-phenylbutan-2-ylamino)ethyl]-1H-pyridin-2-one; hydrate Openeye Name: fumaric acid; 5-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]ethyl]-1H-pyridin-2-one; hydrate CAS Name: (E)-2-butenedioic acid; 5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1H-pyridin-2-one; hydrate IUPAC Name: (E)-but-2-enedioic acid; 5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1H-pyridin-2-one; hydrate Traditional Name: fumaric acid; 5-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]ethyl]-2-pyridone; hydrate Formula: C21H28N2O7 MolecularWeight: 420.45622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=CC=C1)NCC(C2=CNC(=O)C=C2)O.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

CC(CCC1=CC=CC=C1)NCC(C2=CNC(=O)C=C2)O.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C17H22N2O2.C4H4O4.H2O/c1-13(7-8-14-5-3-2-4-6-14)18-12-16(20)15-9-10-17(21)19-11-15;5-3(6)1-2-4(7)8;/h2-6,9-11,13,16,18,20H,7-8,12H2,1H3,(H,19,21);1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;