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

Systemtic Name: 2-[4-methyl-3-[(4-nitrophenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide Openeye Name: 2-[4-methyl-3-[(4-nitrophenyl)methyl]thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide CAS Name: 3-methyl-1-adamantanecarboxylic acid 2-[4-methyl-3-[(4-nitrophenyl)methyl]-5-thiazol-3-iumyl]ethyl ester bromide IUPAC Name: 2-[4-methyl-3-[(4-nitrophenyl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate bromide Traditional Name: 3-methyladamantane-1-carboxylic acid 2-[4-methyl-3-(4-nitrobenzyl)thiazol-3-ium-5-yl]ethyl ester bromide Formula: C25H31BrN2O4S MolecularWeight: 535.49364

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H31N2O4S.BrH/c1-17-22(32-16-26(17)14-18-3-5-21(6-4-18)27(29)30)7-8-31-23(28)25-12-19-9-20(13-25)11-24(2,10-19)15-25;/h3-6,16,19-20H,7-15H2,1-2H3;1H/q+1;/p-1