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

Systemtic Name: 2-[4-[(5,7-dioctyl-6-oxidanylidene-2-propyl-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5,7-dioctyl-6-oxo-2-propyl-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(5,7-dioctyl-6-oxo-2-propyl-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5,7-dioctyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(6-keto-5,7-dioctyl-2-propyl-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C41H54N2O3 MolecularWeight: 622.87906

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C41H54N2O3/c1-4-7-9-11-13-15-20-33-28-37-38(29-34(40(33)44)21-16-14-12-10-8-5-2)43(39(42-37)19-6-3)30-31-24-26-32(27-25-31)35-22-17-18-23-36(35)41(45)46/h17-18,22-29H,4-16,19-21,30H2,1-3H3,(H,45,46)