O-(Octylphosphoryl)choline solution - 1M in H₂O , CAS No.53255-89-3

CAS: 53255-89-3 Cat. No.: O466062 Molecular Weight: 295.36

GRADE & PURITY 1M in H₂O

Synonyms

n-Octylphosphorylcholine | Octyl (2-(trimethylammonio)ethyl) phosphate | DTXSID20201375 | octyl 2-(trimethylazaniumyl)ethyl phosphate | NOPPC | Ethanaminium, 2-((hydroxy(octyloxy)phosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt | starbld0007390

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

n-Octylphosphorylcholine | Octyl (2-(trimethylammonio)ethyl) phosphate | DTXSID20201375 | octyl 2-(trimethylazaniumyl)ethyl phosphate | NOPPC | Ethanaminium, 2-((hydroxy(octyloxy)phosphinyl)oxy)-N, N, N-trimethyl-, hydroxide, inner salt | starbld0007390

Specifications & Purity

1M in H₂O

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
• IUPAC Name: octyl 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: MDNHUELOANFCGT-UHFFFAOYSA-N
• INCHI: 1S/C13H30NO4P/c1-5-6-7-8-9-10-12-17-19(15,16)18-13-11-14(2,3)4/h5-13H2,1-4H3
• Isomeric SMILES: CCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
• Molecular Weight: 295.36
• Reaxy-Rn: 3966937
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3966937&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Phosphocholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Phosphocholines
• Alternative Parents: Dialkyl phosphates Tetraalkylammonium salts Organopnictogen compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Phosphocholine - Dialkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Tetraalkylammonium salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphocholines. These are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 295.360 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 295.191 Da
• Monoisotopic Mass: 295.191 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 258.000
• 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