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

Systemtic Name: 2-[4-[(2-butyl-5,7-didecyl-6-oxidanylidene-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(2-butyl-5,7-didecyl-6-oxo-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(2-butyl-5,7-didecyl-6-oxo-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(2-butyl-5,7-didecyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(2-butyl-5,7-didecyl-6-keto-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C46H64N2O3 MolecularWeight: 693.01196

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C46H64N2O3/c1-4-7-10-12-14-16-18-20-24-38-33-42-43(34-39(45(38)49)25-21-19-17-15-13-11-8-5-2)48(44(47-42)28-9-6-3)35-36-29-31-37(32-30-36)40-26-22-23-27-41(40)46(50)51/h22-23,26-27,29-34H,4-21,24-25,28,35H2,1-3H3,(H,50,51)