(2,6-dimethyl-4-nitro-phenyl) 10-methylacridin-10-ium-9-carboxylate; 3-oxidanylidenebutanamide; chloride

Systemtic Name: (2,6-dimethyl-4-nitro-phenyl) 10-methylacridin-10-ium-9-carboxylate; 3-oxidanylidenebutanamide; chloride Openeye Name: (2,6-dimethyl-4-nitro-phenyl) 10-methylacridin-10-ium-9-carboxylate; 3-oxobutanamide; chloride CAS Name: 10-methyl-9-acridin-10-iumcarboxylic acid (2,6-dimethyl-4-nitrophenyl) ester; 3-oxobutanamide; chloride IUPAC Name: (2,6-dimethyl-4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate; 3-oxobutanamide; chloride Traditional Name: acetoacetamide; 10-methylacridin-10-ium-9-carboxylic acid (2,6-dimethyl-4-nitro-phenyl) ester; chloride Formula: C27H26ClN3O6 MolecularWeight: 523.96484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C)C)[N+](=O)[O-].CC(=O)CC(=O)N.[Cl-]

Isomeric SMILES

CC1=CC(=CC(=C1OC(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C)C)[N+](=O)[O-].CC(=O)CC(=O)N.[Cl-]

InChI

InChI=1S/C23H19N2O4.C4H7NO2.ClH/c1-14-12-16(25(27)28)13-15(2)22(14)29-23(26)21-17-8-4-6-10-19(17)24(3)20-11-7-5-9-18(20)21;1-3(6)2-4(5)7;/h4-13H,1-3H3;2H2,1H3,(H2,5,7);1H/q+1;;/p-1