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

Systemtic Name: 2-[4-[(2-hexyl-5,7-dioctyl-6-oxidanylidene-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(2-hexyl-5,7-dioctyl-6-oxo-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(2-hexyl-5,7-dioctyl-6-oxo-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(2-hexyl-5,7-dioctyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(2-hexyl-6-keto-5,7-dioctyl-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C44H60N2O3 MolecularWeight: 664.9588

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC2=C(C=C(C1=O)CCCCCCCC)N(C(=N2)CCCCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCC1=CC2=C(C=C(C1=O)CCCCCCCC)N(C(=N2)CCCCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C44H60N2O3/c1-4-7-10-13-15-17-22-36-31-40-41(32-37(43(36)47)23-18-16-14-11-8-5-2)46(42(45-40)26-19-12-9-6-3)33-34-27-29-35(30-28-34)38-24-20-21-25-39(38)44(48)49/h20-21,24-25,27-32H,4-19,22-23,26,33H2,1-3H3,(H,48,49)