3,5-bis[[3,5-bis(2,2-diphosphonoethylamino)phenyl]carbonylamino]benzoic acid

Systemtic Name: 3,5-bis[[3,5-bis(2,2-diphosphonoethylamino)phenyl]carbonylamino]benzoic acid Openeye Name: 3,5-bis[[3,5-bis(2,2-diphosphonoethylamino)benzoyl]amino]benzoic acid CAS Name: 3,5-bis[[[3,5-bis(2,2-diphosphonoethylamino)phenyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3,5-bis[[3,5-bis(2,2-diphosphonoethylamino)benzoyl]amino]benzoic acid Traditional Name: 3,5-bis[[3,5-bis(2,2-diphosphonoethylamino)benzoyl]amino]benzoic acid Formula: C29H44N6O28P8 MolecularWeight: 1172.473148

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1NCC(P(=O)(O)O)P(=O)(O)O)NCC(P(=O)(O)O)P(=O)(O)O)C(=O)NC2=CC(=CC(=C2)C(=O)O)NC(=O)C3=CC(=CC(=C3)NCC(P(=O)(O)O)P(=O)(O)O)NCC(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C1=C(C=C(C=C1NCC(P(=O)(O)O)P(=O)(O)O)NCC(P(=O)(O)O)P(=O)(O)O)C(=O)NC2=CC(=CC(=C2)C(=O)O)NC(=O)C3=CC(=CC(=C3)NCC(P(=O)(O)O)P(=O)(O)O)NCC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C29H44N6O28P8/c36-27(14-1-17(30-10-23(64(40,41)42)65(43,44)45)7-18(2-14)31-11-24(66(46,47)48)67(49,50)51)34-21-5-16(29(38)39)6-22(9-21)35-28(37)15-3-19(32-12-25(68(52,53)54)69(55,56)57)8-20(4-15)33-13-26(70(58,59)60)71(61,62)63/h1-9,23-26,30-33H,10-13H2,(H,34,36)(H,35,37)(H,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)(H2,61,62,63)