2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate bromide

Systemtic Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate bromide Openeye Name: 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate bromide CAS Name: 3-methyl-1-adamantanecarboxylic acid 2-(4-methyl-3-phenacyl-5-thiazol-3-iumyl)ethyl ester bromide IUPAC Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate bromide Traditional Name: 3-methyladamantane-1-carboxylic acid 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl ester bromide Formula: C26H32BrNO3S MolecularWeight: 518.50618

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H32NO3S.BrH/c1-18-23(31-17-27(18)15-22(28)21-6-4-3-5-7-21)8-9-30-24(29)26-13-19-10-20(14-26)12-25(2,11-19)16-26;/h3-7,17,19-20H,8-16H2,1-2H3;1H/q+1;/p-1