chempirical

Aluminon

C22H23N3O9CAS 569-58-4473.44 g/mol

Open in Covalent MOL file
NH3NH3NH3OHOOHOOHOHOOHO
AlkeneCarboxylic acidKetonePhenol

Properties

Molecular formula
C22H23N3O9
Molar mass
473.44 g/mol
Exact mass
473.1434 Da
logP
2.93Crippen estimate
Polar surface area
274.4 Ų
H-bond donors / acceptors
8 / 9
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
569-58-4
SMILES
N.N.N.O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey
AIPNSHNRCQOTRI-UHFFFAOYSA-N
InChI
InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3

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Names and synonyms

9 names
  • Benzoic acid, 3,3′-[(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis[6-hydroxy-, ammonium salt (1:3)
  • C.I. Mordant Violet 39, triammonium salt
  • Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy-, triammonium salt
  • 1,4-Cyclohexadiene-1-carboxylic acid, 3-[bis(3-carboxy-4-hydroxyphenyl)methylene]-6-oxo-, triammonium salt
  • Ammonium aurintricarboxylate
  • Aurintricarboxylic acid ammonium salt
  • Aurintricarboxylic acid triammonium salt
  • Triammonium aurintricarboxylate
  • Triammonium dihydroxyfuchsonetricarboxylate

Work with Aluminon

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Aurintricarboxylic acid4431-00-9Free acid

Similar compounds

4-Hydroxyisophthalic acid636-46-448 % similar 5-Acetylsalicylic acid13110-96-844 % similar Olsalazine15722-48-240 % similar 5-Aminosalicylic acid89-57-640 % similar 4,4'-Dihydroxybiphenyl-3,3'-dicarboxylic acid13987-45-640 % similar Gentisic acid490-79-939 % similar Ammonium salicylate528-94-939 % similar 5-Formylsalicylic acid616-76-239 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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