Dodecylphosphorylcholine-d₃₈ - ≥98 atom% D , CAS No.130890-78-7

CAS: 130890-78-7 Cat. No.: D471924 Molecular Weight: 389.7

GRADE & PURITY ≥98 atom% D

Synonyms

DTXSID90583852 | (~2~H_25_)Dodecyl 2-{tris[(~2~H_3_)methyl]azaniumyl}(~2~H_4_)ethyl phosphate | Dodecylphosphorylcholine-d38 | 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosadeuteriododecyl [1,1,2,2-tetradeuterio-2-[tris(trideuteriometh

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Dodecylphosphocholine-d38 is the deuterium labeled Dodecylphosphocholine. Dodecylphosphocholine is a detergent widely utilized in NMR studies of membrane proteins.

It has been used to generate membrane mimetic micelles and to characterize pore formation by the influenza M2 transmembrane domain within a synthetic membrane.

Specifications

Synonyms

DTXSID90583852 | (~2~H_25_)Dodecyl 2-{tris[(~2~H_3_)methyl]azaniumyl}(~2~H_4_)ethyl phosphate | Dodecylphosphorylcholine-d38 | 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12-pentacosadeuteriododecyl [1, 1, 2, 2-tetradeuterio-2-[tris(trideuteriometh

Specifications & Purity

≥98 atom% D

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98 atom% D

Names and Identifiers

• Pubchem Sid: 504768223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768223
• Canonical Smiles: [O-]P(OC([2H])(C([N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H])[2H])(OC([2H])(C([2H])(C([2H])(C([2H])(C([2H])(C([2H])(C([2H])(C([2H])(C([2H])(C([2H])(C([2H])(C([2H])([2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosadeuteriododecyl [1,1,2,2-tetradeuterio-2-[tris(trideuteriomethyl)azaniumyl]ethyl] phosphate
• InChIKey: QBHFVMDLPTZDOI-DHIOKLJKSA-N
• INCHI: 1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OP(=O)([O-])OC([2H])([2H])C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• Alternate CAS: 29557-51-5 (Unlabeled)
• Molecular Weight: 389.7
• Reaxy-Rn: 3980150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3980150&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

• Solubility: Soluble in organic solvents such as ethanol, DMSO, and dimethyl formamide(DMF).
• Sensitivity: Hygroscopic
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 247-249℃ (lit.)
• Molecular Weight: 389.690 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 16
• Exact Mass: 389.492 Da
• Monoisotopic Mass: 389.492 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 38
• 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