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

Systemtic Name: 2-[3-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide Openeye Name: 2-[3-[2-(4-bromophenyl)-2-oxo-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide CAS Name: 3-methyl-1-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 3-methyladamantane-1-carboxylate bromide Traditional Name: 3-methyladamantane-1-carboxylic acid 2-[3-[2-(4-bromophenyl)-2-keto-ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester bromide Formula: C26H31Br2NO3S MolecularWeight: 597.40224

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)C34CC5CC(C3)CC(C5)(C4)C.[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)C34CC5CC(C3)CC(C5)(C4)C.[Br-]

InChI

InChI=1S/C26H31BrNO3S.BrH/c1-17-23(32-16-28(17)14-22(29)20-3-5-21(27)6-4-20)7-8-31-24(30)26-12-18-9-19(13-26)11-25(2,10-18)15-26;/h3-6,16,18-19H,7-15H2,1-2H3;1H/q+1;/p-1