4-[4-[methyl-(phenylmethyl)amino]butyl]-5-nitro-isoindole-1,3-dione hydrochloride

Systemtic Name: 4-[4-[methyl-(phenylmethyl)amino]butyl]-5-nitro-isoindole-1,3-dione hydrochloride Openeye Name: 4-[4-[benzyl(methyl)amino]butyl]-5-nitro-isoindoline-1,3-dione hydrochloride CAS Name: 4-[4-[methyl-(phenylmethyl)amino]butyl]-5-nitroisoindole-1,3-dione hydrochloride IUPAC Name: 4-[4-[benzyl(methyl)amino]butyl]-5-nitroisoindole-1,3-dione hydrochloride Traditional Name: 4-[4-[benzyl(methyl)amino]butyl]-5-nitro-isoindoline-1,3-quinone hydrochloride Formula: C20H22ClN3O4 MolecularWeight: 403.85938

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCCC1=C(C=CC2=C1C(=O)NC2=O)[N+](=O)[O-])CC3=CC=CC=C3.Cl

Isomeric SMILES

CN(CCCCC1=C(C=CC2=C1C(=O)NC2=O)[N+](=O)[O-])CC3=CC=CC=C3.Cl

InChI

InChI=1S/C20H21N3O4.ClH/c1-22(13-14-7-3-2-4-8-14)12-6-5-9-15-17(23(26)27)11-10-16-18(15)20(25)21-19(16)24;/h2-4,7-8,10-11H,5-6,9,12-13H2,1H3,(H,21,24,25);1H