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

Systemtic Name: 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Openeye Name: 4-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-2-(3-thienylmethyl)isoindoline-1,3-dione CAS Name: 4-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-(3-thiophenylmethyl)isoindole-1,3-dione IUPAC Name: 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Traditional Name: 4-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]-2-(3-thenyl)isoindoline-1,3-quinone Formula: C25H26N3O2S+ MolecularWeight: 432.55784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H25N3O2S/c1-18-4-2-5-19(14-18)15-26-9-11-27(12-10-26)22-7-3-6-21-23(22)25(30)28(24(21)29)16-20-8-13-31-17-20/h2-8,13-14,17H,9-12,15-16H2,1H3/p+1