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

Systemtic Name: 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Openeye Name: 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(3-thienylmethyl)isoindoline-1,3-dione CAS Name: 4-[4-[(4-ethoxyphenyl)methyl]-1-piperazin-4-iumyl]-2-(3-thiophenylmethyl)isoindole-1,3-dione IUPAC Name: 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Traditional Name: 4-[4-(4-ethoxybenzyl)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:

CCOC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=CSC=C5

Isomeric SMILES

CCOC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=CSC=C5

InChI

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