1-octadecyl-2-[4-[(3-oxidanylidene-3-phenyl-propanoyl)amino]phenyl]benzimidazole-5-sulfonic acid

Systemtic Name: 1-octadecyl-2-[4-[(3-oxidanylidene-3-phenyl-propanoyl)amino]phenyl]benzimidazole-5-sulfonic acid Openeye Name: 1-octadecyl-2-[4-[(3-oxo-3-phenyl-propanoyl)amino]phenyl]benzimidazole-5-sulfonic acid CAS Name: 2-[4-[(1,3-dioxo-3-phenylpropyl)amino]phenyl]-1-octadecyl-5-benzimidazolesulfonic acid IUPAC Name: 1-octadecyl-2-[4-[(3-oxo-3-phenylpropanoyl)amino]phenyl]benzimidazole-5-sulfonic acid Traditional Name: 2-[4-[(3-keto-3-phenyl-propanoyl)amino]phenyl]-1-stearyl-benzimidazole-5-sulfonic acid Formula: C40H53N3O5S MolecularWeight: 687.93092

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN1C2=C(C=C(C=C2)S(=O)(=O)O)N=C1C3=CC=C(C=C3)NC(=O)CC(=O)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN1C2=C(C=C(C=C2)S(=O)(=O)O)N=C1C3=CC=C(C=C3)NC(=O)CC(=O)C4=CC=CC=C4

InChI

InChI=1S/C40H53N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-43-37-28-27-35(49(46,47)48)30-36(37)42-40(43)33-23-25-34(26-24-33)41-39(45)31-38(44)32-21-18-17-19-22-32/h17-19,21-28,30H,2-16,20,29,31H2,1H3,(H,41,45)(H,46,47,48)