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

Systemtic Name: trisodium 3-[1-(octanoylamino)-2-phosphonatooxy-ethyl]benzoate Openeye Name: trisodium 3-[1-(octanoylamino)-2-phosphonatooxy-ethyl]benzoate CAS Name: trisodium 3-[1-(1-oxooctylamino)-2-phosphonatooxyethyl]benzoate IUPAC Name: trisodium 3-[1-(octanoylamino)-2-phosphonatooxyethyl]benzoate Traditional Name: trisodium 3-[1-(caprylylamino)-2-phosphato-ethyl]benzoate Formula: C17H23NNa3O7P MolecularWeight: 453.310091

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H26NO7P.3Na/c1-2-3-4-5-6-10-16(19)18-15(12-25-26(22,23)24)13-8-7-9-14(11-13)17(20)21;;;/h7-9,11,15H,2-6,10,12H2,1H3,(H,18,19)(H,20,21)(H2,22,23,24);;;/q;3*+1/p-3