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

Systemtic Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-2-carboxylate bromide Openeye Name: 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl adamantane-2-carboxylate bromide CAS Name: 2-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 adamantane-2-carboxylate bromide Traditional Name: adamantane-2-carboxylic acid 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl ester bromide Formula: C25H30BrNO3S MolecularWeight: 504.4796

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H30NO3S.BrH/c1-16-23(30-15-26(16)14-22(27)19-5-3-2-4-6-19)7-8-29-25(28)24-20-10-17-9-18(12-20)13-21(24)11-17;/h2-6,15,17-18,20-21,24H,7-14H2,1H3;1H/q+1;/p-1