sodium 4-[(octadecanoylamino)carbamothioylamino]benzenesulfonate

Systemtic Name: sodium 4-[(octadecanoylamino)carbamothioylamino]benzenesulfonate Openeye Name: sodium 4-[(octadecanoylamino)carbamothioylamino]benzenesulfonate CAS Name: sodium 4-[[(1-oxooctadecylhydrazo)-sulfanylidenemethyl]amino]benzenesulfonate IUPAC Name: sodium 4-[(octadecanoylamino)carbamothioylamino]benzenesulfonate Traditional Name: sodium 4-(stearamidothiocarbamoylamino)besylate Formula: C25H42N3NaO4S2 MolecularWeight: 535.73845

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NNC(=S)NC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NNC(=S)NC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C25H43N3O4S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27-28-25(33)26-22-18-20-23(21-19-22)34(30,31)32;/h18-21H,2-17H2,1H3,(H,27,29)(H2,26,28,33)(H,30,31,32);/q;+1/p-1