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

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate CAS Name: 2-adamantanecarboxylic acid 2-[3-[(4-amino-2-methyl-5-pyrimidin-1-iumyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate Traditional Name: adamantane-2-carboxylic acid 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C23H32N4O2S+2 MolecularWeight: 428.59078

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C3C4CC5CC(C4)CC3C5

Isomeric SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C23H31N4O2S/c1-13-20(30-12-27(13)11-19-10-25-14(2)26-22(19)24)3-4-29-23(28)21-17-6-15-5-16(8-17)9-18(21)7-15/h10,12,15-18,21H,3-9,11H2,1-2H3,(H2,24,25,26)/q+1/p+1