(((phosphonomethyl)imino)bis((ethylenenitrilo)bis(methylene)))tetrakisphosphonic acid, sodium salt , CAS No.22042-96-2

CAS: 22042-96-2 Cat. No.: P963033 Número EC: 244-751-4 PubChem CID: 23692758

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)[O-])CP(=O)(O)O.[Na+]
• IUPAC Name: sodium;[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methyl-hydroxyphosphinate
• InChIKey: ODBPOHVSVJZQRX-UHFFFAOYSA-M
• INCHI: 1S/C9H28N3O15P5.Na/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27;/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27);/q;+1/p-1
• Isómeros SMILES: C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)[O-])CP(=O)(O)O.[Na+]
• CAS alternativo: 94987-76-5,22042-96-2,15827-60-8 (Parent)
• PubChem CID: 23692758

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphonic acids and derivatives
      • Subclass Organic phosphonic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphonic acids and derivatives
• Subclass: Organic phosphonic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic phosphonic acids
• Alternative Parents: Organophosphorus compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organophosphonic acid - Organic alkali metal salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - Organophosphorus compound - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 595.180 g/mol
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 16
• Exact Mass: 595.003 Da
• Monoisotopic Mass: 595.003 Da
• Topological Polar Surface Area: 300.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 813.000
• 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: 2

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