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

Systemtic Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2-ethylbutyl)piperazin-4-ium-1-yl]isoindole-1,3-dione Openeye Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2-ethylbutyl)piperazin-4-ium-1-yl]isoindoline-1,3-dione CAS Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2-ethylbutyl)-1-piperazin-4-iumyl]isoindole-1,3-dione IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(2-ethylbutyl)piperazin-4-ium-1-yl]isoindole-1,3-dione Traditional Name: 4-[4-(2-ethylbutyl)piperazin-4-ium-1-yl]-2-piperonyl-isoindoline-1,3-quinone Formula: C26H32N3O4+ MolecularWeight: 450.54998

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C[NH+]1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCC(CC)C[NH+]1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H31N3O4/c1-3-18(4-2)15-27-10-12-28(13-11-27)21-7-5-6-20-24(21)26(31)29(25(20)30)16-19-8-9-22-23(14-19)33-17-32-22/h5-9,14,18H,3-4,10-13,15-17H2,1-2H3/p+1