3,7-Dibutyl-3,7-diazabicyclo[3.3.1]nonane , CAS No.58324-90-6

CAS: 58324-90-6 Cat. No.: D1045534 Molecular Weight: 238.41 PubChem CID: 47337

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCN1CC2CC(C1)CN(C2)CCCC
• IUPAC Name: 3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonane
• InChIKey: QEZOCSVNNUPJPG-UHFFFAOYSA-N
• INCHI: 1S/C15H30N2/c1-3-5-7-16-10-14-9-15(11-16)13-17(12-14)8-6-4-2/h14-15H,3-13H2,1-2H3
• Isomeric SMILES: CCCCN1CC2CC(C1)CN(C2)CCCC
• PubChem CID: 47337
• Molecular Weight: 238.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 238.410 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 238.241 Da
• Monoisotopic Mass: 238.241 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 183.000
• 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