[(Octylimino)bis(methylene)]bisphosphonic acid , CAS No.5995-31-3

CAS: 5995-31-3 Cat. No.: O981093 Molecular Weight: 317.260 EC Number: EINECS227-830-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCN(CP(=O)(O)O)CP(=O)(O)O
• IUPAC Name: [octyl(phosphonomethyl)amino]methylphosphonic acid
• InChIKey: YUABCDNZADIENZ-UHFFFAOYSA-N
• INCHI: 1S/C10H25NO6P2/c1-2-3-4-5-6-7-8-11(9-18(12,13)14)10-19(15,16)17/h2-10H2,1H3,(H2,12,13,14)(H2,15,16,17)
• Molecular Weight: 317.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Organic phosphonic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic phosphonic acids
• Alternative Parents: Organopnictogen compounds Organophosphorus compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organophosphonic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 317.260 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 317.116 Da
• Monoisotopic Mass: 317.116 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 302.000
• 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: 1