2-[(4-methoxyphenyl)methyl]-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]isoindole-1,3-dione

Systemtic Name: 2-[(4-methoxyphenyl)methyl]-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]isoindole-1,3-dione Openeye Name: 2-[(4-methoxyphenyl)methyl]-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]isoindoline-1,3-dione CAS Name: 2-[(4-methoxyphenyl)methyl]-4-[4-[[4-(methylthio)phenyl]methyl]-1-piperazin-4-iumyl]isoindole-1,3-dione IUPAC Name: 2-[(4-methoxyphenyl)methyl]-4-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]isoindole-1,3-dione Traditional Name: 4-[4-[4-(methylthio)benzyl]piperazin-4-ium-1-yl]-2-p-anisyl-isoindoline-1,3-quinone Formula: C28H30N3O3S+ MolecularWeight: 488.6211

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=CC=C3)N4CC[NH+](CC4)CC5=CC=C(C=C5)SC

Isomeric SMILES

COC1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=CC=C3)N4CC[NH+](CC4)CC5=CC=C(C=C5)SC

InChI

InChI=1S/C28H29N3O3S/c1-34-22-10-6-21(7-11-22)19-31-27(32)24-4-3-5-25(26(24)28(31)33)30-16-14-29(15-17-30)18-20-8-12-23(35-2)13-9-20/h3-13H,14-19H2,1-2H3/p+1