(E)-3-(3-chlorophenyl)-4-(1-methylpiperazin-1-ium-1-yl)-1-(phenylmethylsulfanyl)but-3-en-2-one

Systemtic Name: (E)-3-(3-chlorophenyl)-4-(1-methylpiperazin-1-ium-1-yl)-1-(phenylmethylsulfanyl)but-3-en-2-one Openeye Name: (E)-1-benzylsulfanyl-3-(3-chlorophenyl)-4-(1-methylpiperazin-1-ium-1-yl)but-3-en-2-one CAS Name: (E)-3-(3-chlorophenyl)-4-(1-methyl-1-piperazin-1-iumyl)-1-(phenylmethylthio)-3-buten-2-one IUPAC Name: (E)-1-benzylsulfanyl-3-(3-chlorophenyl)-4-(1-methylpiperazin-1-ium-1-yl)but-3-en-2-one Traditional Name: (E)-1-(benzylthio)-3-(3-chlorophenyl)-4-(1-methylpiperazin-1-ium-1-yl)but-3-en-2-one Formula: C22H26ClN2OS+ MolecularWeight: 401.97264

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCNCC1)C=C(C2=CC(=CC=C2)Cl)C(=O)CSCC3=CC=CC=C3

Isomeric SMILES

C[N+]1(CCNCC1)/C=C(\C2=CC(=CC=C2)Cl)/C(=O)CSCC3=CC=CC=C3

InChI

InChI=1S/C22H26ClN2OS/c1-25(12-10-24-11-13-25)15-21(19-8-5-9-20(23)14-19)22(26)17-27-16-18-6-3-2-4-7-18/h2-9,14-15,24H,10-13,16-17H2,1H3/q+1/b21-15+