4-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]-sulfanyl-methylidene]-2-methoxy-cyclohexa-2,5-dien-1-one

Systemtic Name: 4-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]-sulfanyl-methylidene]-2-methoxy-cyclohexa-2,5-dien-1-one Openeye Name: 4-[(4-benzhydrylpiperazin-4-ium-1-yl)-sulfanyl-methylene]-2-methoxy-cyclohexa-2,5-dien-1-one CAS Name: 4-[[4-(diphenylmethyl)-1-piperazin-4-iumyl]-mercaptomethylidene]-2-methoxy-1-cyclohexa-2,5-dienone IUPAC Name: 4-[(4-benzhydrylpiperazin-4-ium-1-yl)-sulfanylmethylidene]-2-methoxycyclohexa-2,5-dien-1-one Traditional Name: 4-[(4-benzhydrylpiperazin-4-ium-1-yl)-mercapto-methylene]-2-methoxy-cyclohexa-2,5-dien-1-one Formula: C25H27N2O2S+ MolecularWeight: 419.55908

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)S)C=CC1=O

Isomeric SMILES

COC1=CC(=C(N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)S)C=CC1=O

InChI

InChI=1S/C25H26N2O2S/c1-29-23-18-21(12-13-22(23)28)25(30)27-16-14-26(15-17-27)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24,30H,14-17H2,1H3/p+1