1-[3,4-bis(oxidanyl)phenyl]-2-[(5-pyrrolidin-1-ium-1-ylidene-1,2-dithiol-3-yl)sulfanyl]ethanone iodide hydrate

Systemtic Name: 1-[3,4-bis(oxidanyl)phenyl]-2-[(5-pyrrolidin-1-ium-1-ylidene-1,2-dithiol-3-yl)sulfanyl]ethanone iodide hydrate Openeye Name: 1-(3,4-dihydroxyphenyl)-2-(5-pyrrolidin-1-ium-1-ylidenedithiol-3-yl)sulfanyl-ethanone iodide hydrate CAS Name: 1-(3,4-dihydroxyphenyl)-2-[[5-(1-pyrrolidin-1-iumylidene)-3-dithiolyl]thio]ethanone iodide hydrate IUPAC Name: 1-(3,4-dihydroxyphenyl)-2-(5-pyrrolidin-1-ium-1-ylidenedithiol-3-yl)sulfanylethanone iodide hydrate Traditional Name: 1-(3,4-dihydroxyphenyl)-2-[(5-pyrrolidin-1-ium-1-ylidenedithiol-3-yl)thio]ethanone iodide hydrate Formula: C15H18INO4S3 MolecularWeight: 499.40719

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[N+](=C2C=C(SS2)SCC(=O)C3=CC(=C(C=C3)O)O)C1.O.[I-]

Isomeric SMILES

C1CC[N+](=C2C=C(SS2)SCC(=O)C3=CC(=C(C=C3)O)O)C1.O.[I-]

InChI

InChI=1S/C15H15NO3S3.HI.H2O/c17-11-4-3-10(7-12(11)18)13(19)9-20-15-8-14(21-22-15)16-5-1-2-6-16;;/h3-4,7-8H,1-2,5-6,9H2,(H-,17,18,19);1H;1H2