2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3,5,7-trimethyladamantane-1-carboxylate bromide

Systemtic Name: 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 3,5,7-trimethyladamantane-1-carboxylate bromide Openeye Name: 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl 3,5,7-trimethyladamantane-1-carboxylate bromide CAS Name: 3,5,7-trimethyl-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 3,5,7-trimethyladamantane-1-carboxylate bromide Traditional Name: 3,5,7-trimethyladamantane-1-carboxylic acid 2-(4-methyl-3-phenacyl-thiazol-3-ium-5-yl)ethyl ester bromide Formula: C28H36BrNO3S MolecularWeight: 546.55934

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C34CC5(CC(C3)(CC(C5)(C4)C)C)C.[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C34CC5(CC(C3)(CC(C5)(C4)C)C)C.[Br-]

InChI

InChI=1S/C28H36NO3S.BrH/c1-20-23(33-19-29(20)12-22(30)21-8-6-5-7-9-21)10-11-32-24(31)28-16-25(2)13-26(3,17-28)15-27(4,14-25)18-28;/h5-9,19H,10-18H2,1-4H3;1H/q+1;/p-1