disodium [1-(3-methylsulfanylphenyl)-1-(octanoylamino)propan-2-yl] phosphate

Systemtic Name: disodium [1-(3-methylsulfanylphenyl)-1-(octanoylamino)propan-2-yl] phosphate Openeye Name: disodium [1-methyl-2-(3-methylsulfanylphenyl)-2-(octanoylamino)ethyl] phosphate CAS Name: disodium [1-[3-(methylthio)phenyl]-1-(1-oxooctylamino)propan-2-yl] phosphate IUPAC Name: disodium [1-(3-methylsulfanylphenyl)-1-(octanoylamino)propan-2-yl] phosphate Traditional Name: disodium [2-(caprylylamino)-1-methyl-2-[3-(methylthio)phenyl]ethyl] phosphate Formula: C18H28NNa2O5PS MolecularWeight: 447.436921

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H30NO5PS.2Na/c1-4-5-6-7-8-12-17(20)19-18(14(2)24-25(21,22)23)15-10-9-11-16(13-15)26-3;;/h9-11,13-14,18H,4-8,12H2,1-3H3,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2