Phthalein Complexon Sodium Salt - Indicator , CAS No.62698-54-8

CAS: 62698-54-8 Cat. No.: P304195 Formula: C₃₂H₂₈N₂Na₄O₁₂ Peso molecolare: 724.53 PubChem CID: 112916

QUALITÀ & PUREZZA Indicator

Synonyms

o-Cresolphthalexon, water soluble Phthalein complexone sodium salt | Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt | Sodium2,2',2'',2'''-((((3-oxo-1,3-dihydroisob

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

o-Cresolphthalexon, water soluble Phthalein complexone sodium salt | Glycine, N,N'-((3-oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, tetrasodium salt | Sodium2,2',2'',2'''-((((3-oxo-1,3-dihydroisob

Specifiche e purezza

Indicator

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Indicatore

Nomi e identificatori

Sorrisi canonici

CC1=CC(=CC(=C1O)CN(CC(=O)[O-])CC(=O)[O-])C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

IUPAC Name

tetrasodium;2-[[5-[1-[3-[[bis(carboxylatomethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxylatomethyl)amino]acetate

InChIKey

KSMPPVYJZJBIES-UHFFFAOYSA-J

INCHI

1S/C32H32N2O12.4Na/c1-17-7-21(9-19(29(17)43)11-33(13-25(35)36)14-26(37)38)32(24-6-4-3-5-23(24)31(45)46-32)22-8-18(2)30(44)20(10-22)12-34(15-27(39)40)16-28(41)42;;;;/h3-10,43-44H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42);;;;/q;4*+1/p-4

Isomeri SMILES

CC1=CC(=CC(=C1O)CN(CC(=O)[O-])CC(=O)[O-])C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]

PubChem CID

112916

Peso molecolare

724.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Phthalides Benzofuranones Alpha amino acids Phenylmethylamines Ortho cresols Benzylamines Toluenes Aralkylamines Trialkylamines Lactones Carboxylic acid salts Carboxylic acid esters Amino acids Oxacyclic compounds Carboxylic acids Organopnictogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Isobenzofuranone - Phthalide - Benzofuranone - Alpha-amino acid or derivatives - Alpha-amino acid - Isocoumaran - Phenylmethylamine - O-cresol - Benzylamine - Aralkylamine - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Amino acid - Tertiary aliphatic amine - Tertiary amine - Lactone - Carboxylic acid salt - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 724.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 10
• Exact Mass: 724.123 Da
• Monoisotopic Mass: 724.123 Da
• Topological Polar Surface Area: 234.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

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