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

Systemtic Name: 2-[4-methyl-3-(phenylmethyl)-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate Openeye Name: 2-(3-benzyl-4-methyl-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate CAS Name: 3-methyl-1-adamantanecarboxylic acid 2-[4-methyl-3-(phenylmethyl)-5-thiazol-3-iumyl]ethyl ester IUPAC Name: 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-methyladamantane-1-carboxylate Traditional Name: 3-methyladamantane-1-carboxylic acid 2-(3-benzyl-4-methyl-thiazol-3-ium-5-yl)ethyl ester Formula: C25H32NO2S+ MolecularWeight: 410.59208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CC=CC=C2)CCOC(=O)C34CC5CC(C3)CC(C5)(C4)C

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CC=CC=C2)CCOC(=O)C34CC5CC(C3)CC(C5)(C4)C

InChI

InChI=1S/C25H32NO2S/c1-18-22(29-17-26(18)15-19-6-4-3-5-7-19)8-9-28-23(27)25-13-20-10-21(14-25)12-24(2,11-20)16-25/h3-7,17,20-21H,8-16H2,1-2H3/q+1