[6,7-bis(chloranyl)-4-oxidanidyl-3-(phenylcarbonyl)quinoxalin-4-ium-2-yl]methyl 3-methylbutanoate

Systemtic Name: [6,7-bis(chloranyl)-4-oxidanidyl-3-(phenylcarbonyl)quinoxalin-4-ium-2-yl]methyl 3-methylbutanoate Openeye Name: (3-benzoyl-6,7-dichloro-4-oxido-quinoxalin-4-ium-2-yl)methyl 3-methylbutanoate CAS Name: 3-methylbutanoic acid (3-benzoyl-6,7-dichloro-4-oxido-2-quinoxalin-4-iumyl)methyl ester IUPAC Name: (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate Traditional Name: 3-methylbutyric acid (3-benzoyl-6,7-dichloro-4-oxido-quinoxalin-4-ium-2-yl)methyl ester Formula: C21H18Cl2N2O4 MolecularWeight: 433.28462

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)OCC1=NC2=CC(=C(C=C2[N+](=C1C(=O)C3=CC=CC=C3)[O-])Cl)Cl

Isomeric SMILES

CC(C)CC(=O)OCC1=NC2=CC(=C(C=C2[N+](=C1C(=O)C3=CC=CC=C3)[O-])Cl)Cl

InChI

InChI=1S/C21H18Cl2N2O4/c1-12(2)8-19(26)29-11-17-20(21(27)13-6-4-3-5-7-13)25(28)18-10-15(23)14(22)9-16(18)24-17/h3-7,9-10,12H,8,11H2,1-2H3