3,6,9,15-Tetraazabicyclo[9.3.1]pentadeca-1(15),11,13-triene , CAS No.78668-34-5

CAS: 78668-34-5 Cat. No.: T1357380 PubChem CID: 586675

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1CNCC2=NC(=CC=C2)CNCCN1
• IUPAC Name: 3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
• InChIKey: LNMUPMQUMCDOKO-UHFFFAOYSA-N
• INCHI: 1S/C11H18N4/c1-2-10-8-13-6-4-12-5-7-14-9-11(3-1)15-10/h1-3,12-14H,4-9H2
• Isómeros SMILES: C1CNCC2=NC(=CC=C2)CNCCN1
• CAS alternativo: 78668-34-5
• PubChem CID: 586675
• Términos de entrada MeSH: pyclen

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aralkylamine - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

Propiedades químicas y físicas

• Peso molecular: 206.290 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 206.153 Da
• Monoisotopic Mass: 206.153 Da
• Topological Polar Surface Area: 49.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 158.000
• 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