3-[4-[(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-sulfanyl-methyl]piperazin-1-ium-1-yl]propanenitrile

Systemtic Name: 3-[4-[(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-sulfanyl-methyl]piperazin-1-ium-1-yl]propanenitrile Openeye Name: 3-[4-[(3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-sulfanyl-methyl]piperazin-1-ium-1-yl]propanenitrile CAS Name: 3-[4-[mercapto-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-1-piperazin-1-iumyl]propanenitrile IUPAC Name: 3-[4-[(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-sulfanylmethyl]piperazin-1-ium-1-yl]propanenitrile Traditional Name: 3-[4-[(4-keto-3-methoxy-cyclohexa-2,5-dien-1-ylidene)-mercapto-methyl]piperazin-1-ium-1-yl]propionitrile Formula: C15H20N3O2S+ MolecularWeight: 306.4032

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(N2CC[NH+](CC2)CCC#N)S)C=CC1=O

Isomeric SMILES

COC1=CC(=C(N2CC[NH+](CC2)CCC#N)S)C=CC1=O

InChI

InChI=1S/C15H19N3O2S/c1-20-14-11-12(3-4-13(14)19)15(21)18-9-7-17(8-10-18)6-2-5-16/h3-4,11,21H,2,6-10H2,1H3/p+1