(S)-1-Methylnicotinium Iodide - ≥95% , CAS No.21446-46-8

CAS: 21446-46-8 Cat. No.: S1279408 Peso molecular: 304.17 PubChem CID: 88902

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCCC1C2=C[N+](=CC=C2)C.[I-]
• IUPAC Name: 1-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium;iodide
• InChIKey: DYAGPCQOMOCCFX-MERQFXBCSA-M
• INCHI: 1S/C11H17N2.HI/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2;/h3,5,7,9,11H,4,6,8H2,1-2H3;1H/q+1;/p-1/t11-;/m0./s1
• Isómeros SMILES: CN1CCC[C@H]1C2=C[N+](=CC=C2)C.[I-]
• PubChem CID: 88902
• Peso molecular: 304.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Alkaloids and derivatives N-methylpyridinium compounds Aralkylamines Pyridinium derivatives N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Alkaloid or derivatives - N-methylpyridinium - Aralkylamine - Pyridinium - N-alkylpyrrolidine - Pyrrolidine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic iodide salt - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organic salt - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 304.170 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 304.044 Da
• Monoisotopic Mass: 304.044 Da
• Topological Polar Surface Area: 7.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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