2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-[4-(phenylmethyl)piperazin-1-yl]ethanone chloride

Systemtic Name: 2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-[4-(phenylmethyl)piperazin-1-yl]ethanone chloride Openeye Name: 1-(4-benzylpiperazin-1-yl)-2-(4-octylthiazol-3-ium-3-yl)ethanone chloride CAS Name: 2-(4-octyl-3-thiazol-3-iumyl)-1-[4-(phenylmethyl)-1-piperazinyl]ethanone chloride IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-(4-octyl-1,3-thiazol-3-ium-3-yl)ethanone chloride Traditional Name: 1-(4-benzylpiperazino)-2-(4-octylthiazol-3-ium-3-yl)ethanone chloride Formula: C24H36ClN3OS MolecularWeight: 450.08014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CSC=[N+]1CC(=O)N2CCN(CC2)CC3=CC=CC=C3.[Cl-]

Isomeric SMILES

CCCCCCCCC1=CSC=[N+]1CC(=O)N2CCN(CC2)CC3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C24H36N3OS.ClH/c1-2-3-4-5-6-10-13-23-20-29-21-27(23)19-24(28)26-16-14-25(15-17-26)18-22-11-8-7-9-12-22;/h7-9,11-12,20-21H,2-6,10,13-19H2,1H3;1H/q+1;/p-1