2-[[(2E,6E)-2,6-dimethyl-9,9-diphosphono-nona-2,6-dienyl]amino]benzoic acid

Systemtic Name: 2-[[(2E,6E)-2,6-dimethyl-9,9-diphosphono-nona-2,6-dienyl]amino]benzoic acid Openeye Name: 2-[[(2E,6E)-2,6-dimethyl-9,9-diphosphono-nona-2,6-dienyl]amino]benzoic acid CAS Name: 2-[[(2E,6E)-2,6-dimethyl-9,9-diphosphononona-2,6-dienyl]amino]benzoic acid IUPAC Name: 2-[[(2E,6E)-2,6-dimethyl-9,9-diphosphononona-2,6-dienyl]amino]benzoic acid Traditional Name: 2-[[(2E,6E)-2,6-dimethyl-9,9-diphosphono-nona-2,6-dienyl]amino]benzoic acid Formula: C18H27NO8P2 MolecularWeight: 447.356402

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCC(P(=O)(O)O)P(=O)(O)O)CCC=C(C)CNC1=CC=CC=C1C(=O)O

Isomeric SMILES

C/C(=C\CC(P(=O)(O)O)P(=O)(O)O)/CC/C=C(\C)/CNC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C18H27NO8P2/c1-13(10-11-17(28(22,23)24)29(25,26)27)6-5-7-14(2)12-19-16-9-4-3-8-15(16)18(20)21/h3-4,7-10,17,19H,5-6,11-12H2,1-2H3,(H,20,21)(H2,22,23,24)(H2,25,26,27)/b13-10+,14-7+