[4-[2-azanyl-3,5-dicyano-6-[2-oxidanylidene-2-(2-oxidanylidenechromen-3-yl)ethyl]sulfanyl-pyridin-1-ium-4-yl]phenyl] ethanoate

Systemtic Name: [4-[2-azanyl-3,5-dicyano-6-[2-oxidanylidene-2-(2-oxidanylidenechromen-3-yl)ethyl]sulfanyl-pyridin-1-ium-4-yl]phenyl] ethanoate Openeye Name: [4-[2-amino-3,5-dicyano-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-pyridin-1-ium-4-yl]phenyl] acetate CAS Name: acetic acid [4-[2-amino-3,5-dicyano-6-[[2-oxo-2-(2-oxo-1-benzopyran-3-yl)ethyl]thio]-4-pyridin-1-iumyl]phenyl] ester IUPAC Name: [4-[2-amino-3,5-dicyano-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridin-1-ium-4-yl]phenyl] acetate Traditional Name: acetic acid [4-[2-amino-3,5-dicyano-6-[[2-keto-2-(2-ketochromen-3-yl)ethyl]thio]pyridin-1-ium-4-yl]phenyl] ester Formula: C26H17N4O5S+ MolecularWeight: 497.50198

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)C3=CC4=CC=CC=C4OC3=O)N)C#N

Isomeric SMILES

CC(=O)OC1=CC=C(C=C1)C2=C(C(=[NH+]C(=C2C#N)SCC(=O)C3=CC4=CC=CC=C4OC3=O)N)C#N

InChI

InChI=1S/C26H16N4O5S/c1-14(31)34-17-8-6-15(7-9-17)23-19(11-27)24(29)30-25(20(23)12-28)36-13-21(32)18-10-16-4-2-3-5-22(16)35-26(18)33/h2-10H,13H2,1H3,(H2,29,30)/p+1