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

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)ethanoate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 2-(3-methyl-1-adamantyl)acetate CAS Name: 2-(3-methyl-1-adamantyl)acetic 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 2-(3-methyl-1-adamantyl)acetate Traditional Name: 2-(3-methyl-1-adamantyl)acetic acid 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C25H36N4O2S+2 MolecularWeight: 456.64394

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)CC34CC5CC(C3)CC(C5)(C4)C

Isomeric SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)CC34CC5CC(C3)CC(C5)(C4)C

InChI

InChI=1S/C25H35N4O2S/c1-16-21(32-15-29(16)13-20-12-27-17(2)28-23(20)26)4-5-31-22(30)11-25-9-18-6-19(10-25)8-24(3,7-18)14-25/h12,15,18-19H,4-11,13-14H2,1-3H3,(H2,26,27,28)/q+1/p+1