2-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]but-2-ynyl]isoindole-1,3-dione

Systemtic Name: 2-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]but-2-ynyl]isoindole-1,3-dione Openeye Name: 2-[4-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]but-2-ynyl]isoindoline-1,3-dione CAS Name: 2-[4-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]but-2-ynyl]isoindole-1,3-dione IUPAC Name: 2-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]but-2-ynyl]isoindole-1,3-dione Traditional Name: 2-[4-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]but-2-ynyl]isoindoline-1,3-quinone Formula: C25H26N3O2+ MolecularWeight: 400.49284

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC=CC2=CC=CC=C2)CC#CCN3C(=O)C4=CC=CC=C4C3=O

Isomeric SMILES

C1CN(CC[NH+]1C/C=C/C2=CC=CC=C2)CC#CCN3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C25H25N3O2/c29-24-22-12-4-5-13-23(22)25(30)28(24)16-7-6-14-26-17-19-27(20-18-26)15-8-11-21-9-2-1-3-10-21/h1-5,8-13H,14-20H2/p+1/b11-8+