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

Systemtic Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindole-1,3-dione Openeye Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindoline-1,3-dione CAS Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2S)-2-phenylpropyl]-1-piperazin-4-iumyl]isoindole-1,3-dione IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindole-1,3-dione Traditional Name: 4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]-2-piperonyl-isoindoline-1,3-quinone Formula: C29H30N3O4+ MolecularWeight: 484.5662

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Descriptors Computed from Structure

Canonical SMILES:

CC(C[NH+]1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6

Isomeric SMILES

C[C@H](C[NH+]1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6

InChI

InChI=1S/C29H29N3O4/c1-20(22-6-3-2-4-7-22)17-30-12-14-31(15-13-30)24-9-5-8-23-27(24)29(34)32(28(23)33)18-21-10-11-25-26(16-21)36-19-35-25/h2-11,16,20H,12-15,17-19H2,1H3/p+1/t20-/m1/s1