methyl 3-(3-methylbutanoyloxymethyl)-1-oxidanidyl-quinoxalin-1-ium-2-carboxylate

Systemtic Name: methyl 3-(3-methylbutanoyloxymethyl)-1-oxidanidyl-quinoxalin-1-ium-2-carboxylate Openeye Name: methyl 3-(3-methylbutanoyloxymethyl)-1-oxido-quinoxalin-1-ium-2-carboxylate CAS Name: 3-[(3-methyl-1-oxobutoxy)methyl]-1-oxido-2-quinoxalin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-(3-methylbutanoyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate Traditional Name: 3-(isovaleryloxymethyl)-1-oxido-quinoxalin-1-ium-2-carboxylic acid methyl ester Formula: C16H18N2O5 MolecularWeight: 318.32452

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)OCC1=NC2=CC=CC=C2[N+](=C1C(=O)OC)[O-]

Isomeric SMILES

CC(C)CC(=O)OCC1=NC2=CC=CC=C2[N+](=C1C(=O)OC)[O-]

InChI

InChI=1S/C16H18N2O5/c1-10(2)8-14(19)23-9-12-15(16(20)22-3)18(21)13-7-5-4-6-11(13)17-12/h4-7,10H,8-9H2,1-3H3