trisodium 2-[3-[1-(octanoylamino)-2-phosphonatooxy-ethyl]phenyl]ethanoate

Systemtic Name: trisodium 2-[3-[1-(octanoylamino)-2-phosphonatooxy-ethyl]phenyl]ethanoate Openeye Name: trisodium 2-[3-[1-(octanoylamino)-2-phosphonatooxy-ethyl]phenyl]acetate CAS Name: trisodium 2-[3-[1-(1-oxooctylamino)-2-phosphonatooxyethyl]phenyl]acetate IUPAC Name: trisodium 2-[3-[1-(octanoylamino)-2-phosphonatooxyethyl]phenyl]acetate Traditional Name: trisodium 2-[3-[1-(caprylylamino)-2-phosphato-ethyl]phenyl]acetate Formula: C18H25NNa3O7P MolecularWeight: 467.336671

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H28NO7P.3Na/c1-2-3-4-5-6-10-17(20)19-16(13-26-27(23,24)25)15-9-7-8-14(11-15)12-18(21)22;;;/h7-9,11,16H,2-6,10,12-13H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25);;;/q;3*+1/p-3