1-Benzyl-1-methyl-4-oxopiperidinium iodide - ≥95% , CAS No.77542-27-9

CAS: 77542-27-9 Cat. No.: B1002815 Molecular Weight: 331.19 PubChem CID: 11078064

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[N+]1(CCC(=O)CC1)CC2=CC=CC=C2.[I-]
• IUPAC Name: 1-benzyl-1-methylpiperidin-1-ium-4-one;iodide
• InChIKey: GXCBGFSXHBBEFW-UHFFFAOYSA-M
• INCHI: 1S/C13H18NO.HI/c1-14(9-7-13(15)8-10-14)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+]1(CCC(=O)CC1)CC2=CC=CC=C2.[I-]
• PubChem CID: 11078064
• Molecular Weight: 331.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Piperidinones Aralkylamines Tetraalkylammonium salts Cyclic ketones Azacyclic compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Piperidinone - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Ketone - Cyclic ketone - Azacycle - Organic iodide salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Carbonyl group - 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 n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 331.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 331.043 Da
• Monoisotopic Mass: 331.043 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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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