4-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]-sulfanyl-methylidene]-2,6-dimethoxy-cyclohexa-2,5-dien-1-one

Systemtic Name: 4-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]-sulfanyl-methylidene]-2,6-dimethoxy-cyclohexa-2,5-dien-1-one Openeye Name: 4-[(4-benzhydrylpiperazin-4-ium-1-yl)-sulfanyl-methylene]-2,6-dimethoxy-cyclohexa-2,5-dien-1-one CAS Name: 4-[[4-(diphenylmethyl)-1-piperazin-4-iumyl]-mercaptomethylidene]-2,6-dimethoxy-1-cyclohexa-2,5-dienone IUPAC Name: 4-[(4-benzhydrylpiperazin-4-ium-1-yl)-sulfanylmethylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one Traditional Name: 4-[(4-benzhydrylpiperazin-4-ium-1-yl)-mercapto-methylene]-2,6-dimethoxy-cyclohexa-2,5-dien-1-one Formula: C26H29N2O3S+ MolecularWeight: 449.58506

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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=C(C1=O)OC

Isomeric SMILES

COC1=CC(=C(N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)S)C=C(C1=O)OC

InChI

InChI=1S/C26H28N2O3S/c1-30-22-17-21(18-23(31-2)25(22)29)26(32)28-15-13-27(14-16-28)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,24,32H,13-16H2,1-2H3/p+1