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

Systemtic Name: 2-ethoxy-4-[[4-(phenylmethyl)piperazin-4-ium-1-yl]-sulfanyl-methylidene]cyclohexa-2,5-dien-1-one Openeye Name: 4-[(4-benzylpiperazin-4-ium-1-yl)-sulfanyl-methylene]-2-ethoxy-cyclohexa-2,5-dien-1-one CAS Name: 2-ethoxy-4-[mercapto-[4-(phenylmethyl)-1-piperazin-4-iumyl]methylidene]-1-cyclohexa-2,5-dienone IUPAC Name: 4-[(4-benzylpiperazin-4-ium-1-yl)-sulfanylmethylidene]-2-ethoxycyclohexa-2,5-dien-1-one Traditional Name: 4-[(4-benzylpiperazin-4-ium-1-yl)-mercapto-methylene]-2-ethoxy-cyclohexa-2,5-dien-1-one Formula: C20H25N2O2S+ MolecularWeight: 357.4897

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C(N2CC[NH+](CC2)CC3=CC=CC=C3)S)C=CC1=O

Isomeric SMILES

CCOC1=CC(=C(N2CC[NH+](CC2)CC3=CC=CC=C3)S)C=CC1=O

InChI

InChI=1S/C20H24N2O2S/c1-2-24-19-14-17(8-9-18(19)23)20(25)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3/p+1