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

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-azido-2-nitro-benzoate bromide hydrobromide Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 4-azido-2-nitro-benzoate bromide hydrobromide CAS Name: 4-azido-2-nitrobenzoic acid 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester bromide hydrobromide IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-azido-2-nitrobenzoate bromide hydrobromide Traditional Name: 4-azido-2-nitro-benzoic acid 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester bromide hydrobromide Formula: C19H20Br2N8O4S MolecularWeight: 616.2863

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C3=C(C=C(C=C3)N=[N+]=[N-])[N+](=O)[O-].Br.[Br-]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C3=C(C=C(C=C3)N=[N+]=[N-])[N+](=O)[O-].Br.[Br-]

InChI

InChI=1S/C19H19N8O4S.2BrH/c1-11-17(32-10-26(11)9-13-8-22-12(2)23-18(13)20)5-6-31-19(28)15-4-3-14(24-25-21)7-16(15)27(29)30;;/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2,20,22,23);2*1H/q+1;;/p-1