4-azanyl-3-[3-oxidanylidene-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzenecarbonitrile hydrate tetrahydrochloride

Systemtic Name: 4-azanyl-3-[3-oxidanylidene-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzenecarbonitrile hydrate tetrahydrochloride Openeye Name: 4-amino-3-[2-[2-(isopropylamino)ethyl]-3-oxo-isoindolin-1-yl]benzonitrile hydrate tetrahydrochloride CAS Name: 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile hydrate tetrahydrochloride IUPAC Name: 4-amino-3-[3-oxo-2-[2-(propan-2-ylamino)ethyl]-1H-isoindol-1-yl]benzonitrile hydrate tetrahydrochloride Traditional Name: 4-amino-3-[2-[2-(isopropylamino)ethyl]-3-keto-isoindolin-1-yl]benzonitrile hydrate tetrahydrochloride Formula: C40H50Cl4N8O3 MolecularWeight: 832.6888

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NCCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N.CC(C)NCCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N.O.Cl.Cl.Cl.Cl

Isomeric SMILES

CC(C)NCCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N.CC(C)NCCN1C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)C#N)N.O.Cl.Cl.Cl.Cl

InChI

InChI=1S/2C20H22N4O.4ClH.H2O/c2*1-13(2)23-9-10-24-19(15-5-3-4-6-16(15)20(24)25)17-11-14(12-21)7-8-18(17)22;;;;;/h2*3-8,11,13,19,23H,9-10,22H2,1-2H3;4*1H;1H2