N-Ethyl-N-(3-sulfopropyl)-3-methylaniline sodium salt - ≥98% , CAS No.40567-80-4

CAS: 40567-80-4 Cat. No.: E113052 Molecular Weight: 279.33

GRADE & PURITY ≥98%

Synonyms

TOPS

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

TOPS

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200507
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200507
• Canonical Smiles: CCN(CCCS(=O)(=O)[O-])C1=CC=CC(=C1)C.[Na+]
• IUPAC Name: sodium;3-(N-ethyl-3-methylanilino)propane-1-sulfonate
• InChIKey: NJZLCEFCAHNYIR-UHFFFAOYSA-M
• INCHI: 1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
• Isomeric SMILES: CCN(CCCS(=O)(=O)[O-])C1=CC=CC(=C1)C.[Na+]
• WGK Germany: 3
• Molecular Weight: 279.33
• Reaxy-Rn: 27415425
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27415425&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Sulfonyls Organosulfonic acids Alkanesulfonic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary amine - Organic alkali metal salt - Organic salt - Organic zwitterion - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic sodium salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• 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.
• Molecular Weight: 279.330 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 279.091 Da
• Monoisotopic Mass: 279.091 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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: 2

XLogP3

References

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