1-Dodecylpyridin-1-ium chloride hydrate - ≥97% , CAS No.139549-68-1

CAS: 139549-68-1 Cat. No.: D302805 Molecular Weight: 301.9 EC Number: 959-451-5

GRADE & PURITY ≥97%

Synonyms

1-Dodecylpyridinium chloride hydrate, 98% | FT-0715862 | 1-Dodecylpyridinium chloride hydrate,98 % | MFCD00150002 | 1-Dodecylpyridinium chloride hydrate | 1-DOdecylpyridin-1-iumchloridexhydrate | AKOS027250603 | DS-12080 | 1-Dodecylpyridin-1-ium chloride

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1-Dodecylpyridinium chloride hydrate, 98% | FT-0715862 | 1-Dodecylpyridinium chloride hydrate, 98 % | MFCD00150002 | 1-Dodecylpyridinium chloride hydrate | 1-DOdecylpyridin-1-iumchloridexhydrate | AKOS027250603 | DS-12080 | 1-Dodecylpyridin-1-ium chloride

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]
• IUPAC Name: 1-dodecylpyridin-1-ium;chloride;hydrate
• InChIKey: BDGGUWSWAKGEGH-UHFFFAOYSA-M
• INCHI: 1S/C17H30N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H;1H2/q+1;;/p-1
• Isomeric SMILES: CCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]
• Molecular Weight: 301.9
• Reaxy-Rn: 7326026
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7326026&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• 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

• Melt Point(°C): 66-70°C
• Molecular Weight: 301.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 301.217 Da
• Monoisotopic Mass: 301.217 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 161.000
• 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: 3

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