2-[4-[(2-butyl-5,7-dinitro-6-oxidanylidene-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(2-butyl-5,7-dinitro-6-oxidanylidene-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(2-butyl-5,7-dinitro-6-oxo-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(2-butyl-5,7-dinitro-6-oxo-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(2-butyl-5,7-dinitro-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(2-butyl-6-keto-5,7-dinitro-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C26H22N4O7 MolecularWeight: 502.47548

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C(=O)C(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C(=O)C(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C26H22N4O7/c1-2-3-8-24-27-20-13-22(29(34)35)25(31)23(30(36)37)14-21(20)28(24)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)26(32)33/h4-7,9-14H,2-3,8,15H2,1H3,(H,32,33)