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

Systemtic Name: 2-[4-[(5,7-didecyl-2-hexyl-6-oxidanylidene-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5,7-didecyl-2-hexyl-6-oxo-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(5,7-didecyl-2-hexyl-6-oxo-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5,7-didecyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5,7-didecyl-2-hexyl-6-keto-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C48H68N2O3 MolecularWeight: 721.06512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC1=CC2=C(C=C(C1=O)CCCCCCCCCC)N(C(=N2)CCCCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCC1=CC2=C(C=C(C1=O)CCCCCCCCCC)N(C(=N2)CCCCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C48H68N2O3/c1-4-7-10-13-15-17-19-21-26-40-35-44-45(36-41(47(40)51)27-22-20-18-16-14-11-8-5-2)50(46(49-44)30-23-12-9-6-3)37-38-31-33-39(34-32-38)42-28-24-25-29-43(42)48(52)53/h24-25,28-29,31-36H,4-23,26-27,30,37H2,1-3H3,(H,52,53)