2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-sulfanyl-methylidene]cyclohexa-2,5-dien-1-one

Systemtic Name: 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-sulfanyl-methylidene]cyclohexa-2,5-dien-1-one Openeye Name: 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-sulfanyl-methylene]cyclohexa-2,5-dien-1-one CAS Name: 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-mercaptomethylidene]-1-cyclohexa-2,5-dienone IUPAC Name: 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-sulfanylmethylidene]cyclohexa-2,5-dien-1-one Traditional Name: 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-mercapto-methylene]cyclohexa-2,5-dien-1-one Formula: C21H35N2O2S+ MolecularWeight: 379.5798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(N2CC[NH+](CC2)CCO)S)C=C(C1=O)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=C(N2CC[NH+](CC2)CCO)S)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C21H34N2O2S/c1-20(2,3)16-13-15(14-17(18(16)25)21(4,5)6)19(26)23-9-7-22(8-10-23)11-12-24/h13-14,24,26H,7-12H2,1-6H3/p+1