3-[[2-(Acryloyloxy)ethyl]dimethylammonio]propane-1-sulfonate - ≥98% , CAS No.88992-91-0

CAS: 88992-91-0 Cat. No.: A405660 Molecular Weight: 265.32 EC Number: 289-459-8

GRADE & PURITY ≥98%

Synonyms

3-[[2-(Acryloyloxy)ethyl]dimethylammonio]propane-1-sulfonate | starbld0009623 | SCHEMBL867206 | 3-((2-(acryloyloxy)ethyl)dimethylammonio)propane-1-sulfonate | DTXSID601123629 | MFCD07370129 | 1-Propanaminium, N,N-dimethyl-N-[2-[(1-oxo-2-propen-1-yl)oxy]et

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-[[2-(Acryloyloxy)ethyl]dimethylammonio]propane-1-sulfonate | starbld0009623 | SCHEMBL867206 | 3-((2-(acryloyloxy)ethyl)dimethylammonio)propane-1-sulfonate | DTXSID601123629 | MFCD07370129 | 1-Propanaminium, N, N-dimethyl-N-[2-[(1-oxo-2-propen-1-yl)oxy]et

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201806
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201806
• Canonical Smiles: C[N+](C)(CCCS(=O)(=O)[O-])CCOC(=O)C=C
• IUPAC Name: 3-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]propane-1-sulfonate
• InChIKey: ZQRNRKASNNVFAJ-UHFFFAOYSA-N
• INCHI: 1S/C10H19NO5S/c1-4-10(12)16-8-7-11(2,3)6-5-9-17(13,14)15/h4H,1,5-9H2,2-3H3
• Isomeric SMILES: C[N+](C)(CCCS(=O)(=O)[O-])CCOC(=O)C=C
• RTECS: EZ3850000
• Molecular Weight: 265.32
• Reaxy-Rn: 37936953
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37936953&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Acyl cholines
• Alternative Parents: Acrylic acid esters Tetraalkylammonium salts Sulfonyls Organosulfonic acids Enoate esters Alkanesulfonic acids Monocarboxylic acids and derivatives Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl choline - Acrylic acid ester - Acrylic acid or derivatives - Tetraalkylammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Organosulfonic acid - Alkanesulfonic acid - Sulfonyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Organic salt - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
• 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

• Sensitivity: Light Sensitive,Hygroscopic,Heat Sensitive
• Molecular Weight: 265.330 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 265.098 Da
• Monoisotopic Mass: 265.098 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 342.000
• 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