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

Systemtic Name: 2-[4-[(5,7-dinitro-6-oxidanylidene-2-propyl-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5,7-dinitro-6-oxo-2-propyl-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(5,7-dinitro-6-oxo-2-propyl-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5,7-dinitro-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(6-keto-5,7-dinitro-2-propyl-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C25H20N4O7 MolecularWeight: 488.4489

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=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

CCCC1=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/C25H20N4O7/c1-2-5-23-26-19-12-21(28(33)34)24(30)22(29(35)36)13-20(19)27(23)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)25(31)32/h3-4,6-13H,2,5,14H2,1H3,(H,31,32)