2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]ethanone CAS Name: 2-(1H-benzimidazol-2-ylthio)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]ethanone Traditional Name: 2-(1H-benzimidazol-2-ylthio)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C21H23N4O3S+ MolecularWeight: 411.49732

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC5=CC=CC=C5N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C21H22N4O3S/c26-20(13-29-21-22-16-3-1-2-4-17(16)23-21)25-9-7-24(8-10-25)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11H,7-10,12-14H2,(H,22,23)/p+1