disodium [2-(3-methylsulfanylphenyl)-2-(octanoylamino)ethyl] phosphate

Systemtic Name: disodium [2-(3-methylsulfanylphenyl)-2-(octanoylamino)ethyl] phosphate Openeye Name: disodium [2-(3-methylsulfanylphenyl)-2-(octanoylamino)ethyl] phosphate CAS Name: disodium [2-[3-(methylthio)phenyl]-2-(1-oxooctylamino)ethyl] phosphate IUPAC Name: disodium [2-(3-methylsulfanylphenyl)-2-(octanoylamino)ethyl] phosphate Traditional Name: disodium [2-(caprylylamino)-2-[3-(methylthio)phenyl]ethyl] phosphate Formula: C17H26NNa2O5PS MolecularWeight: 433.410341

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)SC.[Na+].[Na+]

Isomeric SMILES

CCCCCCCC(=O)NC(COP(=O)([O-])[O-])C1=CC(=CC=C1)SC.[Na+].[Na+]

InChI

InChI=1S/C17H28NO5PS.2Na/c1-3-4-5-6-7-11-17(19)18-16(13-23-24(20,21)22)14-9-8-10-15(12-14)25-2;;/h8-10,12,16H,3-7,11,13H2,1-2H3,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2