ethyl (2R,3R)-6-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-2-methyl-1-(phenylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-3-carboxylate bromide

Systemtic Name: ethyl (2R,3R)-6-(2-ethoxy-2-oxidanylidene-ethyl)sulfanyl-2-methyl-1-(phenylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-3-carboxylate bromide Openeye Name: ethyl (2R,3R)-1-benzyl-6-(2-ethoxy-2-oxo-ethyl)sulfanyl-2-methyl-2,3,4,5-tetrahydropyridin-1-ium-3-carboxylate bromide CAS Name: (2R,3R)-6-[(2-ethoxy-2-oxoethyl)thio]-2-methyl-1-(phenylmethyl)-2,3,4,5-tetrahydropyridin-1-ium-3-carboxylic acid ethyl ester bromide IUPAC Name: ethyl (2R,3R)-1-benzyl-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-2,3,4,5-tetrahydropyridin-1-ium-3-carboxylate bromide Traditional Name: (2R,3R)-1-benzyl-6-[(2-ethoxy-2-keto-ethyl)thio]-2-methyl-2,3,4,5-tetrahydropyridin-1-ium-3-carboxylic acid ethyl ester bromide Formula: C20H28BrNO4S MolecularWeight: 458.40962

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=[N+](C(C(CC1)C(=O)OCC)C)CC2=CC=CC=C2.[Br-]

Isomeric SMILES

CCOC(=O)CSC1=[N+]([C@@H]([C@@H](CC1)C(=O)OCC)C)CC2=CC=CC=C2.[Br-]

InChI

InChI=1S/C20H28NO4S.BrH/c1-4-24-19(22)14-26-18-12-11-17(20(23)25-5-2)15(3)21(18)13-16-9-7-6-8-10-16;/h6-10,15,17H,4-5,11-14H2,1-3H3;1H/q+1;/p-1/t15-,17-;/m1./s1