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

Systemtic Name: 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate chloride Openeye Name: 2-[3-(cyanomethyl)-4-methyl-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate chloride CAS Name: 3-methyl-1-adamantanecarboxylic acid 2-[3-(cyanomethyl)-4-methyl-5-thiazol-3-iumyl]ethyl ester chloride IUPAC Name: 2-[3-(cyanomethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate chloride Traditional Name: 3-methyladamantane-1-carboxylic acid 2-[3-(cyanomethyl)-4-methyl-thiazol-3-ium-5-yl]ethyl ester chloride Formula: C20H27ClN2O2S MolecularWeight: 394.95858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC#N)CCOC(=O)C23CC4CC(C2)CC(C4)(C3)C.[Cl-]

Isomeric SMILES

CC1=C(SC=[N+]1CC#N)CCOC(=O)C23CC4CC(C2)CC(C4)(C3)C.[Cl-]

InChI

InChI=1S/C20H27N2O2S.ClH/c1-14-17(25-13-22(14)5-4-21)3-6-24-18(23)20-10-15-7-16(11-20)9-19(2,8-15)12-20;/h13,15-16H,3,5-12H2,1-2H3;1H/q+1;/p-1