sodium 4-[[5-[(4-butoxyphenyl)carbamothioylamino]-2-ethoxy-phenyl]methoxy]benzenesulfonate

Systemtic Name: sodium 4-[[5-[(4-butoxyphenyl)carbamothioylamino]-2-ethoxy-phenyl]methoxy]benzenesulfonate Openeye Name: sodium 4-[[5-[(4-butoxyphenyl)carbamothioylamino]-2-ethoxy-phenyl]methoxy]benzenesulfonate CAS Name: sodium 4-[[5-[[(4-butoxyanilino)-sulfanylidenemethyl]amino]-2-ethoxyphenyl]methoxy]benzenesulfonate IUPAC Name: sodium 4-[[5-[(4-butoxyphenyl)carbamothioylamino]-2-ethoxyphenyl]methoxy]benzenesulfonate Traditional Name: sodium 4-[5-[(4-butoxyphenyl)thiocarbamoylamino]-2-ethoxy-benzyl]oxybesylate Formula: C26H29N2NaO6S2 MolecularWeight: 552.63803

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC)COC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC)COC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C26H30N2O6S2.Na/c1-3-5-16-33-22-9-6-20(7-10-22)27-26(35)28-21-8-15-25(32-4-2)19(17-21)18-34-23-11-13-24(14-12-23)36(29,30)31;/h6-15,17H,3-5,16,18H2,1-2H3,(H2,27,28,35)(H,29,30,31);/q;+1/p-1