Enisamium Iodide - ≥98% , CAS No.201349-37-3

CAS: 201349-37-3 Cat. No.: E1058599 Numéro CE: 895-177-1 PubChem CID: 10089466

QUALITÉ & PURETÉ ≥98%

Storage

Room temperature

Spécifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C[N+]1=CC=C(C=C1)C(=O)NCC2=CC=CC=C2.[I-]

IUPAC Name

N-benzyl-1-methylpyridin-1-ium-4-carboxamide;iodide

InChIKey

ILSOAHPXYZRFBA-UHFFFAOYSA-N

INCHI

1S/C14H14N2O.HI/c1-16-9-7-13(8-10-16)14(17)15-11-12-5-3-2-4-6-12;/h2-10H,11H2,1H3;1H

Isomères SMILES

C[N+]1=CC=C(C=C1)C(=O)NCC2=CC=CC=C2.[I-]

CAS alternatif

201349-37-3

PubChem CID

10089466

Termes d'entrée MeSH

1-methyl-4-(((phenylmethyl)amino)carbonyl)-pyridinium iodide;Amizon;carbabenzpyride;enisamium iodide;N-methyl-4-benzylcarbamidopyridinium iodide

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: N-methylpyridinium compounds Pyridinium derivatives Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - N-methylpyridinium - Monocyclic benzene moiety - Pyridinium - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic iodide salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - 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

Propriétés chimiques et physiques

• Poids moléculaire: 354.190 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 354.023 Da
• Monoisotopic Mass: 354.023 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 241.000
• 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