4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(3-thienylmethyl)isoindoline-1,3-dione CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(3-thiophenylmethyl)isoindole-1,3-dione IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Traditional Name: 4-(4-piperonylpiperazin-4-ium-1-yl)-2-(3-thenyl)isoindoline-1,3-quinone Formula: C25H24N3O4S+ MolecularWeight: 462.54076

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=CC=CC5=C4C(=O)N(C5=O)CC6=CSC=C6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=CC=CC5=C4C(=O)N(C5=O)CC6=CSC=C6

InChI

InChI=1S/C25H23N3O4S/c29-24-19-2-1-3-20(23(19)25(30)28(24)14-18-6-11-33-15-18)27-9-7-26(8-10-27)13-17-4-5-21-22(12-17)32-16-31-21/h1-6,11-12,15H,7-10,13-14,16H2/p+1