2-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindole-1,3-dione

Systemtic Name: 2-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindole-1,3-dione Openeye Name: 2-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindoline-1,3-dione CAS Name: 2-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-[(2S)-2-phenylpropyl]-1-piperazin-4-iumyl]isoindole-1,3-dione IUPAC Name: 2-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindole-1,3-dione Traditional Name: 2-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-[(2S)-2-phenylpropyl]piperazin-4-ium-1-yl]isoindoline-1,3-quinone Formula: C29H29N4O2S+ MolecularWeight: 497.63116

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(S1)C=C(C=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)N5CC[NH+](CC5)CC(C)C6=CC=CC=C6

Isomeric SMILES

CC1=NC2=C(S1)C=C(C=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)N5CC[NH+](CC5)C[C@@H](C)C6=CC=CC=C6

InChI

InChI=1S/C29H28N4O2S/c1-19(21-7-4-3-5-8-21)18-31-13-15-32(16-14-31)25-10-6-9-23-27(25)29(35)33(28(23)34)22-11-12-24-26(17-22)36-20(2)30-24/h3-12,17,19H,13-16,18H2,1-2H3/p+1/t19-/m1/s1