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

Systemtic Name: 2-[4-methyl-3-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide Openeye Name: 2-[4-methyl-3-[2-(4-nitrophenyl)-2-oxo-ethyl]thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide CAS Name: 3-methyl-1-adamantanecarboxylic acid 2-[4-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-thiazol-3-iumyl]ethyl ester bromide IUPAC Name: 2-[4-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide Traditional Name: 3-methyladamantane-1-carboxylic acid 2-[3-[2-keto-2-(4-nitrophenyl)ethyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester bromide Formula: C26H31BrN2O5S MolecularWeight: 563.50374

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H31N2O5S.BrH/c1-17-23(34-16-27(17)14-22(29)20-3-5-21(6-4-20)28(31)32)7-8-33-24(30)26-12-18-9-19(13-26)11-25(2,10-18)15-26;/h3-6,16,18-19H,7-15H2,1-2H3;1H/q+1;/p-1