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

Systemtic Name: 2-[4-methyl-3-(phenylmethyl)-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate chloride Openeye Name: 2-(3-benzyl-4-methyl-thiazol-3-ium-5-yl)ethyl adamantane-2-carboxylate chloride CAS Name: 2-adamantanecarboxylic acid 2-[4-methyl-3-(phenylmethyl)-5-thiazol-3-iumyl]ethyl ester chloride IUPAC Name: 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl adamantane-2-carboxylate chloride Traditional Name: adamantane-2-carboxylic acid 2-(3-benzyl-4-methyl-thiazol-3-ium-5-yl)ethyl ester chloride Formula: C24H30ClNO2S MolecularWeight: 432.0185

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CC=CC=C2)CCOC(=O)C3C4CC5CC(C4)CC3C5.[Cl-]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CC=CC=C2)CCOC(=O)C3C4CC5CC(C4)CC3C5.[Cl-]

InChI

InChI=1S/C24H30NO2S.ClH/c1-16-22(28-15-25(16)14-17-5-3-2-4-6-17)7-8-27-24(26)23-20-10-18-9-19(12-20)13-21(23)11-18;/h2-6,15,18-21,23H,7-14H2,1H3;1H/q+1;/p-1