[3,4,5-triacetyloxy-6-(3-cyanopyridin-1-ium-1-yl)oxan-2-yl]methyl ethanoate bromide

Systemtic Name: [3,4,5-triacetyloxy-6-(3-cyanopyridin-1-ium-1-yl)oxan-2-yl]methyl ethanoate bromide Openeye Name: [3,4,5-triacetoxy-6-(3-cyanopyridin-1-ium-1-yl)tetrahydropyran-2-yl]methyl acetate bromide CAS Name: acetic acid [3,4,5-triacetyloxy-6-(3-cyano-1-pyridin-1-iumyl)-2-oxanyl]methyl ester bromide IUPAC Name: [3,4,5-triacetyloxy-6-(3-cyanopyridin-1-ium-1-yl)oxan-2-yl]methyl acetate bromide Traditional Name: acetic acid [3,4,5-triacetoxy-6-(3-cyanopyridin-1-ium-1-yl)tetrahydropyran-2-yl]methyl ester bromide Formula: C20H23BrN2O9 MolecularWeight: 515.30862

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)[N+]2=CC=CC(=C2)C#N)OC(=O)C)OC(=O)C)OC(=O)C.[Br-]

Isomeric SMILES

CC(=O)OCC1C(C(C(C(O1)[N+]2=CC=CC(=C2)C#N)OC(=O)C)OC(=O)C)OC(=O)C.[Br-]

InChI

InChI=1S/C20H23N2O9.BrH/c1-11(23)27-10-16-17(28-12(2)24)18(29-13(3)25)19(30-14(4)26)20(31-16)22-7-5-6-15(8-21)9-22;/h5-7,9,16-20H,10H2,1-4H3;1H/q+1;/p-1