3-methyl-1-(2-methylpiperidine-1-carbonyl)-1H-imidazol-3-ium iodide , CAS No.548763-36-6

CAS: 548763-36-6 Cat. No.: M953595 Molecular Weight: 335.180

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCCCN1C(=O)N2C=C[N+](=C2)C.[I-]
• IUPAC Name: (3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone;iodide
• InChIKey: OTVVTFKLBDUCRO-UHFFFAOYSA-M
• INCHI: 1S/C11H18N3O.HI/c1-10-5-3-4-6-14(10)11(15)13-8-7-12(2)9-13;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
• Molecular Weight: 335.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: Carbonylimidazoles N-substituted imidazoles Heteroaromatic compounds Ureas Tertiary amines Azacyclic compounds Organooxygen compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-piperidinecarboxamide - Piperidinecarboxamide - Imidazole-1-carbonyl group - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Tertiary amine - Urea - Azacycle - Amine - Organic iodide salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional 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

• Molecular Weight: 335.180 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 335.049 Da
• Monoisotopic Mass: 335.049 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3