1-Benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride , CAS No.49663-94-7

CAS: 49663-94-7 Cat. No.: B941210 Peso molecular: 278.820 Número EC: 256-419-6

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCC2=[N+](CC1)CCCN2CC3=CC=CC=C3.[Cl-]
• IUPAC Name: 1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;chloride
• InChIKey: CIIDVPBPKJUNNK-UHFFFAOYSA-M
• INCHI: 1S/C16H23N2.ClH/c1-3-8-15(9-4-1)14-18-13-7-12-17-11-6-2-5-10-16(17)18;/h1,3-4,8-9H,2,5-7,10-14H2;1H/q+1;/p-1
• Peso molecular: 278.820

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylamines
• Alternative Parents: Azepines Hydropyrimidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organic chloride salts Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylamine - Azepine - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Amidine - Carboxylic acid amidine - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic chloride salt - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine 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: 278.820 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 278.155 Da
• Monoisotopic Mass: 278.155 Da
• Topological Polar Surface Area: 6.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 302.000
• 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

XLogP3