4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-morpholin-4-yl-2-oxidanylidene-ethyl)piperazin-4-ium-1-yl]butan-1-one

Systemtic Name: 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-morpholin-4-yl-2-oxidanylidene-ethyl)piperazin-4-ium-1-yl]butan-1-one Openeye Name: 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-morpholino-2-oxo-ethyl)piperazin-4-ium-1-yl]butan-1-one CAS Name: 4-(1H-benzimidazol-2-ylthio)-1-[4-[2-(4-morpholinyl)-2-oxoethyl]-1-piperazin-4-iumyl]-1-butanone IUPAC Name: 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]butan-1-one Traditional Name: 4-(1H-benzimidazol-2-ylthio)-1-[4-(2-keto-2-morpholino-ethyl)piperazin-4-ium-1-yl]butan-1-one Formula: C21H30N5O3S+ MolecularWeight: 432.5596

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)N2CCOCC2)C(=O)CCCSC3=NC4=CC=CC=C4N3

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)N2CCOCC2)C(=O)CCCSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C21H29N5O3S/c27-19(6-3-15-30-21-22-17-4-1-2-5-18(17)23-21)25-9-7-24(8-10-25)16-20(28)26-11-13-29-14-12-26/h1-2,4-5H,3,6-16H2,(H,22,23)/p+1