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

Systemtic Name: 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]cyclohexa-2,5-dien-1-one CAS Name: 4-[mercapto-[4-(phenylmethyl)-1-piperazin-4-iumyl]methylidene]-1-cyclohexa-2,5-dienone IUPAC Name: 4-[(4-benzylpiperazin-4-ium-1-yl)-sulfanylmethylidene]cyclohexa-2,5-dien-1-one Traditional Name: 4-[(4-benzylpiperazin-4-ium-1-yl)-mercapto-methylene]cyclohexa-2,5-dien-1-one Formula: C18H21N2OS+ MolecularWeight: 313.43714

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=C3C=CC(=O)C=C3)S

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=C3C=CC(=O)C=C3)S

InChI

InChI=1S/C18H20N2OS/c21-17-8-6-16(7-9-17)18(22)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9,22H,10-14H2/p+1