2-[[2,3-dimethoxy-5-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-phenyl]methyl]isoindole-1,3-dione

Systemtic Name: 2-[[2,3-dimethoxy-5-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-phenyl]methyl]isoindole-1,3-dione Openeye Name: 2-[[5-(4-benzylpiperazin-4-ium-1-carbonyl)-2,3-dimethoxy-phenyl]methyl]isoindoline-1,3-dione CAS Name: 2-[[2,3-dimethoxy-5-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]phenyl]methyl]isoindole-1,3-dione IUPAC Name: 2-[[5-(4-benzylpiperazin-4-ium-1-carbonyl)-2,3-dimethoxyphenyl]methyl]isoindole-1,3-dione Traditional Name: 2-[5-(4-benzylpiperazin-4-ium-1-carbonyl)-2,3-dimethoxy-benzyl]isoindoline-1,3-quinone Formula: C29H30N3O5+ MolecularWeight: 500.5656

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)CN2C(=O)C3=CC=CC=C3C2=O)C(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

COC1=CC(=CC(=C1OC)CN2C(=O)C3=CC=CC=C3C2=O)C(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C29H29N3O5/c1-36-25-17-21(27(33)31-14-12-30(13-15-31)18-20-8-4-3-5-9-20)16-22(26(25)37-2)19-32-28(34)23-10-6-7-11-24(23)29(32)35/h3-11,16-17H,12-15,18-19H2,1-2H3/p+1