4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one

Systemtic Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one Openeye Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one CAS Name: 4-(1,3-benzothiazol-2-ylthio)-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-butanone IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one Traditional Name: 4-(1,3-benzothiazol-2-ylthio)-1-(4-pyridin-1-ium-2-ylpiperazino)butan-1-one Formula: C20H23N4OS2+ MolecularWeight: 399.55282

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CCCSC3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CCCSC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H22N4OS2/c25-19(24-13-11-23(12-14-24)18-8-3-4-10-21-18)9-5-15-26-20-22-16-6-1-2-7-17(16)27-20/h1-4,6-8,10H,5,9,11-15H2/p+1