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

Systemtic Name: 4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Openeye Name: 4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]-2-(3-thienylmethyl)isoindoline-1,3-dione CAS Name: 4-[4-[(2S)-2-phenylpropyl]-1-piperazin-4-iumyl]-2-(3-thiophenylmethyl)isoindole-1,3-dione IUPAC Name: 4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione Traditional Name: 4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]-2-(3-thenyl)isoindoline-1,3-quinone Formula: C26H28N3O2S+ MolecularWeight: 446.58442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C[NH+]1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)CC4=CSC=C4)C5=CC=CC=C5

Isomeric SMILES

C[C@H](C[NH+]1CCN(CC1)C2=CC=CC3=C2C(=O)N(C3=O)CC4=CSC=C4)C5=CC=CC=C5

InChI

InChI=1S/C26H27N3O2S/c1-19(21-6-3-2-4-7-21)16-27-11-13-28(14-12-27)23-9-5-8-22-24(23)26(31)29(25(22)30)17-20-10-15-32-18-20/h2-10,15,18-19H,11-14,16-17H2,1H3/p+1/t19-/m1/s1