3-(2-aminophenyl)-2-(2-diethylaminoethyl)-3H-isoindol-1-one hydrate octahydrochloride

Systemtic Name: 3-(2-aminophenyl)-2-(2-diethylaminoethyl)-3H-isoindol-1-one hydrate octahydrochloride Openeye Name: 3-(2-aminophenyl)-2-(2-diethylaminoethyl)isoindolin-1-one hydrate octahydrochloride CAS Name: 3-(2-aminophenyl)-2-(2-diethylaminoethyl)-3H-isoindol-1-one hydrate octahydrochloride IUPAC Name: 3-(2-aminophenyl)-2-(2-diethylaminoethyl)-3H-isoindol-1-one hydrate octahydrochloride Traditional Name: 3-(2-aminophenyl)-2-(2-diethylaminoethyl)isoindolin-1-one hydrate octahydrochloride Formula: C80H110Cl8N12O5 MolecularWeight: 1603.4308

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl

Isomeric SMILES

CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3N.O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl

InChI

InChI=1S/4C20H25N3O.8ClH.H2O/c4*1-3-22(4-2)13-14-23-19(17-11-7-8-12-18(17)21)15-9-5-6-10-16(15)20(23)24;;;;;;;;;/h4*5-12,19H,3-4,13-14,21H2,1-2H3;8*1H;1H2