[6,7-bis(chloranyl)-3-ethanoyl-4-oxidanidyl-quinoxalin-4-ium-2-yl]methyl 4-tert-butylbenzoate

Systemtic Name: [6,7-bis(chloranyl)-3-ethanoyl-4-oxidanidyl-quinoxalin-4-ium-2-yl]methyl 4-tert-butylbenzoate Openeye Name: (3-acetyl-6,7-dichloro-4-oxido-quinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid (3-acetyl-6,7-dichloro-4-oxido-2-quinoxalin-4-iumyl)methyl ester IUPAC Name: (3-acetyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid (3-acetyl-6,7-dichloro-4-oxido-quinoxalin-4-ium-2-yl)methyl ester Formula: C22H20Cl2N2O4 MolecularWeight: 447.3112

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=[N+](C2=CC(=C(C=C2N=C1COC(=O)C3=CC=C(C=C3)C(C)(C)C)Cl)Cl)[O-]

Isomeric SMILES

CC(=O)C1=[N+](C2=CC(=C(C=C2N=C1COC(=O)C3=CC=C(C=C3)C(C)(C)C)Cl)Cl)[O-]

InChI

InChI=1S/C22H20Cl2N2O4/c1-12(27)20-18(25-17-9-15(23)16(24)10-19(17)26(20)29)11-30-21(28)13-5-7-14(8-6-13)22(2,3)4/h5-10H,11H2,1-4H3