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

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl benzoate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl benzoate CAS Name: benzoic 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 benzoate Traditional Name: benzoic acid 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester Formula: C19H22N4O2S+2 MolecularWeight: 370.46858

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H21N4O2S/c1-13-17(8-9-25-19(24)15-6-4-3-5-7-15)26-12-23(13)11-16-10-21-14(2)22-18(16)20/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)/q+1/p+1