4-[4-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione

Systemtic Name: 4-[4-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Openeye Name: 4-[4-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-4-ium-1-yl]-2-(3-thienylmethyl)isoindoline-1,3-dione CAS Name: 4-[4-[(4-methoxy-3-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-(3-thiophenylmethyl)isoindole-1,3-dione IUPAC Name: 4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Traditional Name: 4-[4-(4-methoxy-3-methyl-benzyl)piperazin-4-ium-1-yl]-2-(3-thenyl)isoindoline-1,3-quinone Formula: C26H28N3O3S+ MolecularWeight: 462.58382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=CSC=C5)OC

Isomeric SMILES

CC1=C(C=CC(=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=CSC=C5)OC

InChI

InChI=1S/C26H27N3O3S/c1-18-14-19(6-7-23(18)32-2)15-27-9-11-28(12-10-27)22-5-3-4-21-24(22)26(31)29(25(21)30)16-20-8-13-33-17-20/h3-8,13-14,17H,9-12,15-16H2,1-2H3/p+1