trisodium 4-[[phenyl(phosphono)methyl]amino]benzoate

Systemtic Name: trisodium 4-[[phenyl(phosphono)methyl]amino]benzoate Openeye Name: trisodium 4-[[phenyl(phosphono)methyl]amino]benzoate CAS Name: trisodium 4-[[phenyl(phosphono)methyl]amino]benzoate IUPAC Name: trisodium 4-[[phenyl(phosphono)methyl]amino]benzoate Traditional Name: trisodium 4-[[phenyl(phosphono)methyl]amino]benzoate Formula: C42H39N3Na3O15P3 MolecularWeight: 987.660753

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(NC2=CC=C(C=C2)C(=O)[O-])P(=O)(O)O.C1=CC=C(C=C1)C(NC2=CC=C(C=C2)C(=O)[O-])P(=O)(O)O.C1=CC=C(C=C1)C(NC2=CC=C(C=C2)C(=O)[O-])P(=O)(O)O.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)C(NC2=CC=C(C=C2)C(=O)[O-])P(=O)(O)O.C1=CC=C(C=C1)C(NC2=CC=C(C=C2)C(=O)[O-])P(=O)(O)O.C1=CC=C(C=C1)C(NC2=CC=C(C=C2)C(=O)[O-])P(=O)(O)O.[Na+].[Na+].[Na+]

InChI

InChI=1S/3C14H14NO5P.3Na/c3*16-14(17)11-6-8-12(9-7-11)15-13(21(18,19)20)10-4-2-1-3-5-10;;;/h3*1-9,13,15H,(H,16,17)(H2,18,19,20);;;/q;;;3*+1/p-3