sodium 5-[3-(octadecanoylamino)-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonate

Systemtic Name: sodium 5-[3-(octadecanoylamino)-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonate Openeye Name: sodium 5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonate CAS Name: sodium 5-[5-oxo-3-(1-oxooctadecylamino)-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonate IUPAC Name: sodium 5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonate Traditional Name: sodium 5-(5-keto-3-stearamido-2-pyrazolin-1-yl)-2-phenoxy-besylate Formula: C33H46N3NaO6S MolecularWeight: 635.78961

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C33H47N3O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28;/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41);/q;+1/p-1