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

Systemtic Name: [3,4,5-triacetyloxy-6-(3-carbamothioylpyridin-1-ium-1-yl)oxan-2-yl]methyl ethanoate bromide Openeye Name: [3,4,5-triacetoxy-6-(3-carbamothioylpyridin-1-ium-1-yl)tetrahydropyran-2-yl]methyl acetate bromide CAS Name: acetic acid [3,4,5-triacetyloxy-6-(3-carbamothioyl-1-pyridin-1-iumyl)-2-oxanyl]methyl ester bromide IUPAC Name: [3,4,5-triacetyloxy-6-(3-carbamothioylpyridin-1-ium-1-yl)oxan-2-yl]methyl acetate bromide Traditional Name: acetic acid [3,4,5-triacetoxy-6-(3-thiocarbamoylpyridin-1-ium-1-yl)tetrahydropyran-2-yl]methyl ester bromide Formula: C20H25BrN2O9S MolecularWeight: 549.3895

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C20H24N2O9S.BrH/c1-10(23)27-9-15-16(28-11(2)24)17(29-12(3)25)18(30-13(4)26)20(31-15)22-7-5-6-14(8-22)19(21)32;/h5-8,15-18,20H,9H2,1-4H3,(H-,21,32);1H