2-(1,3-benzothiazol-2-ylmethyl)-4-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]isoindole-1,3-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=NC6=CC=CC=C6S5

Isomeric SMILES

CCC1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=NC6=CC=CC=C6S5

InChI

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