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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-isoquinolin-1-ylsulfanyl-ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1-isoquinolylsulfanyl)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(1-isoquinolinylthio)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-isoquinolin-1-ylsulfanylethanone Traditional Name: 2-(1-isoquinolylthio)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C23H24N3O3S+ MolecularWeight: 422.51996

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC=CC5=CC=CC=C54

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=NC=CC5=CC=CC=C54

InChI

InChI=1S/C23H23N3O3S/c27-22(15-30-23-19-4-2-1-3-18(19)7-8-24-23)26-11-9-25(10-12-26)14-17-5-6-20-21(13-17)29-16-28-20/h1-8,13H,9-12,14-16H2/p+1