1-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfanyl-propan-1-one

Systemtic Name: 1-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfanyl-propan-1-one Openeye Name: 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(p-tolylsulfanyl)propan-1-one CAS Name: 1-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-3-[(4-methylphenyl)thio]-1-propanone IUPAC Name: 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one Traditional Name: 1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(p-tolylthio)propan-1-one Formula: C27H31N2OS+ MolecularWeight: 431.61284

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H30N2OS/c1-22-12-14-25(15-13-22)31-21-16-26(30)28-17-19-29(20-18-28)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-21H2,1H3/p+1