4-azanyl-3-[2-(2-diethylaminoethyl)-3-oxidanylidene-1H-isoindol-1-yl]benzenecarbonitrile; (E)-but-2-enedioic acid; hydrate

Systemtic Name: 4-azanyl-3-[2-(2-diethylaminoethyl)-3-oxidanylidene-1H-isoindol-1-yl]benzenecarbonitrile; (E)-but-2-enedioic acid; hydrate Openeye Name: 4-amino-3-[2-(2-diethylaminoethyl)-3-oxo-isoindolin-1-yl]benzonitrile; fumaric acid; hydrate CAS Name: 4-amino-3-[2-(2-diethylaminoethyl)-3-oxo-1H-isoindol-1-yl]benzonitrile; (E)-2-butenedioic acid; hydrate IUPAC Name: 4-amino-3-[2-(2-diethylaminoethyl)-3-oxo-1H-isoindol-1-yl]benzonitrile; (E)-but-2-enedioic acid; hydrate Traditional Name: 4-amino-3-[2-(2-diethylaminoethyl)-3-keto-isoindolin-1-yl]benzonitrile; fumaric acid; hydrate Formula: C25H30N4O6 MolecularWeight: 482.5289

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C21H24N4O.C4H4O4.H2O/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;5-3(6)1-2-4(7)8;/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;