4-Carbamoyl-1-hexadecylpyridinium Chloride - ≥96%(T) , CAS No.377085-58-0

CAS: 377085-58-0 Cat. No.: C153421 Molecular Weight: 383.02 PubChem CID: 44630216

GRADE & PURITY ≥96%(T)

Synonyms

377085-58-0|4-Carbamoyl-1-hexadecylpyridinium Chloride|4-CARBAMOYL-1-N-HEXADECYLPYRIDINIUM CHLORIDE|4-CARBAMOYL-1-HEXADECYLPYRIDIN-1-IUM CHLORIDE|1-hexadecylpyridin-1-ium-4-carboxamide;chloride|SCHEMBL5146616|DTXSID50659880|AKOS015833137|C1631|T70850|4-CA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

377085-58-0 | 4-Carbamoyl-1-hexadecylpyridinium Chloride | 4-CARBAMOYL-1-N-HEXADECYLPYRIDINIUM CHLORIDE | 4-CARBAMOYL-1-HEXADECYLPYRIDIN-1-IUM CHLORIDE | 1-hexadecylpyridin-1-ium-4-carboxamide;chloride | SCHEMBL5146616 | DTXSID50659880 | AKOS015833137 | C1631 | T70850 | 4-CA

Specifications & Purity

≥96%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(T)

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C(=O)N.[Cl-]
• IUPAC Name: 1-hexadecylpyridin-1-ium-4-carboxamide;chloride
• InChIKey: AGQLSZMFKAEZAK-UHFFFAOYSA-N
• INCHI: 1S/C22H38N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-19-16-21(17-20-24)22(23)25;/h16-17,19-20H,2-15,18H2,1H3,(H-,23,25);1H
• Isomeric SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C(=O)N.[Cl-]
• PubChem CID: 44630216
• Molecular Weight: 383.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Pyridinium - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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: 383.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 382.275 Da
• Monoisotopic Mass: 382.275 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 311.000
• 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

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