2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl bicyclo[2.2.1]heptane-3-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 bicyclo[2.2.1]heptane-3-carboxylate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl norbornane-2-carboxylate CAS Name: 3-bicyclo[2.2.1]heptanecarboxylic 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 bicyclo[2.2.1]heptane-3-carboxylate Traditional Name: norbornane-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: C20H28N4O2S+2 MolecularWeight: 388.52692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C3CC4CCC3C4

Isomeric SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C3CC4CCC3C4

InChI

InChI=1S/C20H27N4O2S/c1-12-18(5-6-26-20(25)17-8-14-3-4-15(17)7-14)27-11-24(12)10-16-9-22-13(2)23-19(16)21/h9,11,14-15,17H,3-8,10H2,1-2H3,(H2,21,22,23)/q+1/p+1