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

Systemtic Name: 2-methoxy-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-methoxy-cyclohexa-2,5-dien-1-one CAS Name: 4-[mercapto-[4-(phenylmethyl)-1-piperazin-4-iumyl]methylidene]-2-methoxy-1-cyclohexa-2,5-dienone IUPAC Name: 4-[(4-benzylpiperazin-4-ium-1-yl)-sulfanylmethylidene]-2-methoxycyclohexa-2,5-dien-1-one Traditional Name: 4-[(4-benzylpiperazin-4-ium-1-yl)-mercapto-methylene]-2-methoxy-cyclohexa-2,5-dien-1-one Formula: C19H23N2O2S+ MolecularWeight: 343.46312

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(N2CC[NH+](CC2)CC3=CC=CC=C3)S)C=CC1=O

Isomeric SMILES

COC1=CC(=C(N2CC[NH+](CC2)CC3=CC=CC=C3)S)C=CC1=O

InChI

InChI=1S/C19H22N2O2S/c1-23-18-13-16(7-8-17(18)22)19(24)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13,24H,9-12,14H2,1H3/p+1