methyl 1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate bromide

Systemtic Name: methyl 1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate bromide Openeye Name: methyl 1-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-carboxylate bromide CAS Name: 1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]-3-pyridin-1-iumcarboxylic acid methyl ester bromide IUPAC Name: methyl 1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboxylate bromide Traditional Name: 1-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-carboxylic acid methyl ester bromide Formula: C21H26BrNO11 MolecularWeight: 548.33524

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C21H26NO11.BrH/c1-11(23)29-10-16-17(30-12(2)24)18(31-13(3)25)19(32-14(4)26)20(33-16)22-8-6-7-15(9-22)21(27)28-5;/h6-9,16-20H,10H2,1-5H3;1H/q+1;/p-1