Lepidiline B , CAS No.596093-97-9

CAS: 596093-97-9 Cat. No.: L951959 분자식: C₂₀H₂₃ClN₂ 분자량: 326.900

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CC1=C([N+](=C(N1CC2=CC=CC=C2)C)CC3=CC=CC=C3)C.[Cl-]
• IUPAC Name: 1,3-dibenzyl-2,4,5-trimethylimidazol-1-ium;chloride
• InChIKey: VVNHJXQBUXJGBN-UHFFFAOYSA-M
• INCHI: 1S/C20H23N2.ClH/c1-16-17(2)22(15-20-12-8-5-9-13-20)18(3)21(16)14-19-10-6-4-7-11-19;/h4-13H,14-15H2,1-3H3;1H/q+1;/p-1
• 분자량: 326.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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

화학 및 물리적 특성

• 분자량: 326.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 326.155 Da
• Monoisotopic Mass: 326.155 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 299.000
• 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