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

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate dichloride Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate dichloride CAS Name: 3-methyl-1-adamantanecarboxylic acid 2-[3-[(4-amino-2-methyl-5-pyrimidin-1-iumyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester dichloride IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 3-methyladamantane-1-carboxylate dichloride Traditional Name: 3-methyladamantane-1-carboxylic acid 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester dichloride Formula: C24H34Cl2N4O2S MolecularWeight: 513.52336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C34CC5CC(C3)CC(C5)(C4)C.[Cl-].[Cl-]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C34CC5CC(C3)CC(C5)(C4)C.[Cl-].[Cl-]

InChI

InChI=1S/C24H33N4O2S.2ClH/c1-15-20(31-14-28(15)12-19-11-26-16(2)27-21(19)25)4-5-30-22(29)24-9-17-6-18(10-24)8-23(3,7-17)13-24;;/h11,14,17-18H,4-10,12-13H2,1-3H3,(H2,25,26,27);2*1H/q+1;;/p-1