(E)-but-2-enedioic acid; 1-methyl-3-(3-oxidanylpyrrolidin-1-yl)isoquinolin-5-ol

Systemtic Name: (E)-but-2-enedioic acid; 1-methyl-3-(3-oxidanylpyrrolidin-1-yl)isoquinolin-5-ol Openeye Name: fumaric acid; 3-(3-hydroxypyrrolidin-1-yl)-1-methyl-isoquinolin-5-ol CAS Name: (E)-2-butenedioic acid; 3-(3-hydroxy-1-pyrrolidinyl)-1-methyl-5-isoquinolinol IUPAC Name: (E)-but-2-enedioic acid; 3-(3-hydroxypyrrolidin-1-yl)-1-methylisoquinolin-5-ol Traditional Name: fumaric acid; 3-(3-hydroxypyrrolidino)-1-methyl-isoquinolin-5-ol Formula: C18H20N2O6 MolecularWeight: 360.3612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C=CC=C(C2=CC(=N1)N3CCC(C3)O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C2C=CC=C(C2=CC(=N1)N3CCC(C3)O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C14H16N2O2.C4H4O4/c1-9-11-3-2-4-13(18)12(11)7-14(15-9)16-6-5-10(17)8-16;5-3(6)1-2-4(7)8/h2-4,7,10,17-18H,5-6,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+