O1-(1H-imidazol-2-yl) O3-methyl 4-(2-azanyl-1-oxidanyl-2-oxidanylidene-ethyl)-1-but-2-ynyl-piperazin-1-ium-1,3-dicarboxylate

Systemtic Name: O1-(1H-imidazol-2-yl) O3-methyl 4-(2-azanyl-1-oxidanyl-2-oxidanylidene-ethyl)-1-but-2-ynyl-piperazin-1-ium-1,3-dicarboxylate Openeye Name: O1-(1H-imidazol-2-yl) O3-methyl 4-(2-amino-1-hydroxy-2-oxo-ethyl)-1-but-2-ynyl-piperazin-1-ium-1,3-dicarboxylate CAS Name: 4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynylpiperazin-1-ium-1,3-dicarboxylic acid O1-(1H-imidazol-2-yl) ester O3-methyl ester IUPAC Name: 1-O-(1H-imidazol-2-yl) 3-O-methyl 4-(2-amino-1-hydroxy-2-oxoethyl)-1-but-2-ynylpiperazin-1-ium-1,3-dicarboxylate Traditional Name: 4-(2-amino-1-hydroxy-2-keto-ethyl)-1-but-2-ynyl-piperazin-1-ium-1,3-dicarboxylic acid O1-(1H-imidazol-2-yl) ester O3-methyl ester Formula: C16H22N5O6+ MolecularWeight: 380.37578

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC[N+]1(CCN(C(C1)C(=O)OC)C(C(=O)N)O)C(=O)OC2=NC=CN2

Isomeric SMILES

CC#CC[N+]1(CCN(C(C1)C(=O)OC)C(C(=O)N)O)C(=O)OC2=NC=CN2

InChI

InChI=1S/C16H21N5O6/c1-3-4-8-21(16(25)27-15-18-5-6-19-15)9-7-20(13(23)12(17)22)11(10-21)14(24)26-2/h5-6,11,13,23H,7-10H2,1-2H3,(H2-,17,18,19,22)/p+1