1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone

Systemtic Name: 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone Openeye Name: 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone CAS Name: 1-[4-[[4-(methylthio)phenyl]methyl]-1-piperazin-4-iumyl]-2,2-diphenylethanone IUPAC Name: 1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]-2,2-diphenylethanone Traditional Name: 1-[4-[4-(methylthio)benzyl]piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone Formula: C26H29N2OS+ MolecularWeight: 417.58626

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H28N2OS/c1-30-24-14-12-21(13-15-24)20-27-16-18-28(19-17-27)26(29)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3/p+1