2-[5-[4-(cyanomethylamino)phenyl]-1-phenyl-pentan-2-yl]-5-methanoyl-benzenesulfonic acid sulfate

Systemtic Name: 2-[5-[4-(cyanomethylamino)phenyl]-1-phenyl-pentan-2-yl]-5-methanoyl-benzenesulfonic acid sulfate Openeye Name: 2-[1-benzyl-4-[4-(cyanomethylamino)phenyl]butyl]-5-formyl-benzenesulfonic acid sulfate CAS Name: 2-[5-[4-(cyanomethylamino)phenyl]-1-phenylpentan-2-yl]-5-formylbenzenesulfonic acid sulfate IUPAC Name: 2-[5-[4-(cyanomethylamino)phenyl]-1-phenylpentan-2-yl]-5-formylbenzenesulfonic acid sulfate Traditional Name: 2-[1-benzyl-4-[4-(cyanomethylamino)phenyl]butyl]-5-formyl-besylic acid sulfate Formula: C26H26N2O8S2-2 MolecularWeight: 558.62324

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CCCC2=CC=C(C=C2)NCC#N)C3=C(C=C(C=C3)C=O)S(=O)(=O)O.[O-]S(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CC(CCCC2=CC=C(C=C2)NCC#N)C3=C(C=C(C=C3)C=O)S(=O)(=O)O.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C26H26N2O4S.H2O4S/c27-15-16-28-24-12-9-20(10-13-24)7-4-8-23(17-21-5-2-1-3-6-21)25-14-11-22(19-29)18-26(25)33(30,31)32;1-5(2,3)4/h1-3,5-6,9-14,18-19,23,28H,4,7-8,16-17H2,(H,30,31,32);(H2,1,2,3,4)/p-2