Cas no 55343-76-5 (triammonium 5-[(3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoate)

triammonium 5-[(3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoate structure
55343-76-5 structure
Product Name:triammonium 5-[(3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoate
CAS No:55343-76-5
MF:C25H29N3O9
MW:515.51246714592
CID:1592619
PubChem ID:56841877
Update Time:2025-04-21

triammonium 5-[(3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoate Chemical and Physical Properties

Names and Identifiers

    • triammonium 5-[(3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoate
    • Triammonium 5-((3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl)-2-hydroxy-3-methylbenzoate
    • triammonium 5-[(3-carboxylato-4-hydroxy-5-methyl-phenyl)-(3-carboxylato-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-hydroxy-3-methyl-benzoate
    • triazanium,5-[(Z)-(3-carboxy-5-methyl-4-oxidophenyl)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-methyl-2-oxidobenzoate
    • 55343-76-5
    • DTXSID70203900
    • Inchi： 1S/C25H20O9.3H3N/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34;;;/h4-9,26-27H,1-3H3,(H,29,30)(H,31,32)(H,33,34);3*1H3
    • InChI Key： BLTURWBZQABFRH-UHFFFAOYSA-N
    • SMILES： [O-]C1C(C(=O)O)=CC(=CC=1C)/C(/C1C=C(C(=O)[O-])C(=C(C)C=1)[O-])=C1\C=C(C(=O)O)C(C(C)=C\1)=O.[NH4+].[NH4+].[NH4+]

Computed Properties

  • Exact Mass: 515.19047
  • Monoisotopic Mass: 515.19037951g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 4
  • Complexity: 930
  • Covalently-Bonded Unit Count: 4
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 181?2

Experimental Properties

  • PSA: 287.42

triammonium 5-[(3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoate Related Literature

55343-76-5 (triammonium 5-[(3-carboxylato-4-hydroxy-5-methylphenyl)(3-carboxylato-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-3-methylbenzoate) Related Products

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