2-isoquinolin-1-ylsulfanyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

Systemtic Name: 2-isoquinolin-1-ylsulfanyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-(1-isoquinolylsulfanyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-(1-isoquinolinylthio)-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-isoquinolin-1-ylsulfanyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-(1-isoquinolylthio)-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C20H21N4OS+ MolecularWeight: 365.47194

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CSC3=NC=CC4=CC=CC=C43

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CSC3=NC=CC4=CC=CC=C43

InChI

InChI=1S/C20H20N4OS/c25-19(15-26-20-17-6-2-1-5-16(17)8-10-22-20)24-13-11-23(12-14-24)18-7-3-4-9-21-18/h1-10H,11-15H2/p+1