Pirtenidine , CAS No.103923-27-9

CAS: 103923-27-9 Cat. No.: P1015181 PubChem CID: 65879

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCN=C1C=CN(C=C1)CCCCCCCC
• IUPAC Name: N,1-dioctylpyridin-4-imine
• InChIKey: RGTPDNXJDCPXAB-UHFFFAOYSA-N
• INCHI: 1S/C21H38N2/c1-3-5-7-9-11-13-17-22-21-15-19-23(20-16-21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3
• Isomeric SMILES: CCCCCCCCN=C1C=CN(C=C1)CCCCCCCC
• Alternate CAS: 103923-27-9
• PubChem CID: 65879
• MeSH Entry Terms: N-(1-octyl-4(1H)-pyridinylidine)octanamine;pirtenidine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyridines
• Alternative Parents: Secondary ketimines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Heteroaromatic compound - Secondary ketimine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
• 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: 318.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 318.303 Da
• Monoisotopic Mass: 318.303 Da
• Topological Polar Surface Area: 15.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 339.000
• 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: 1