2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide

Systemtic Name: 2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide Openeye Name: 2-[3-[2-(4-bromophenyl)-2-oxo-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide CAS Name: 2-adamantanecarboxylic acid 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester bromide IUPAC Name: 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate bromide Traditional Name: adamantane-2-carboxylic acid 2-[3-[2-(4-bromophenyl)-2-keto-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester bromide Formula: C25H29Br2NO3S MolecularWeight: 583.37566

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)C3C4CC5CC(C4)CC3C5.[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)C3C4CC5CC(C4)CC3C5.[Br-]

InChI

InChI=1S/C25H29BrNO3S.BrH/c1-15-23(31-14-27(15)13-22(28)18-2-4-21(26)5-3-18)6-7-30-25(29)24-19-9-16-8-17(11-19)12-20(24)10-16;/h2-5,14,16-17,19-20,24H,6-13H2,1H3;1H/q+1;/p-1