2-propyn-1-aminium, n,n-diethyl-n-(3-sulfopropyl)-, inner salt - ≥95% , CAS No.70155-90-7

CAS: 70155-90-7 Cat. No.: P1014341 Molecular Weight: 234.33 PubChem CID: 5166688

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC[N+](CC)(CCCS(=O)(=O)[O-])CC#C
• IUPAC Name: 3-[diethyl(prop-2-ynyl)azaniumyl]propane-1-sulfonate
• InChIKey: XTPJLNSARGBDNC-UHFFFAOYSA-N
• INCHI: 1S/C10H19NO3S/c1-4-8-11(5-2,6-3)9-7-10-15(12,13)14/h1H,5-10H2,2-3H3
• Isomeric SMILES: CC[N+](CC)(CCCS(=O)(=O)[O-])CC#C
• PubChem CID: 5166688
• Molecular Weight: 234.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Tetraalkylammonium salts Sulfonyls Alkanesulfonic acids Acetylides Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Quaternary ammonium salt - Acetylide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• 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: 233.330 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 233.109 Da
• Monoisotopic Mass: 233.109 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 303.000
• 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