methyl 6,7-bis(chloranyl)-3-(3-methylbutanoyloxymethyl)-1-oxidanidyl-quinoxalin-1-ium-2-carboxylate

Systemtic Name: methyl 6,7-bis(chloranyl)-3-(3-methylbutanoyloxymethyl)-1-oxidanidyl-quinoxalin-1-ium-2-carboxylate Openeye Name: methyl 6,7-dichloro-3-(3-methylbutanoyloxymethyl)-1-oxido-quinoxalin-1-ium-2-carboxylate CAS Name: 6,7-dichloro-3-[(3-methyl-1-oxobutoxy)methyl]-1-oxido-2-quinoxalin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 6,7-dichloro-3-(3-methylbutanoyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate Traditional Name: 6,7-dichloro-3-(isovaleryloxymethyl)-1-oxido-quinoxalin-1-ium-2-carboxylic acid methyl ester Formula: C16H16Cl2N2O5 MolecularWeight: 387.21464

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H16Cl2N2O5/c1-8(2)4-14(21)25-7-12-15(16(22)24-3)20(23)13-6-10(18)9(17)5-11(13)19-12/h5-6,8H,4,7H2,1-3H3