4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-1-one

Systemtic Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-1-one Openeye Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]butan-1-one CAS Name: 4-(1,3-benzothiazol-2-ylthio)-1-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]-1-butanone IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-1-one Traditional Name: 4-(1,3-benzothiazol-2-ylthio)-1-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]butan-1-one Formula: C21H25N4OS2+ MolecularWeight: 413.5794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)CCCSC3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)CCCSC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H24N4OS2/c26-20(6-3-15-27-21-23-18-4-1-2-5-19(18)28-21)25-13-11-24(12-14-25)16-17-7-9-22-10-8-17/h1-2,4-5,7-10H,3,6,11-16H2/p+1