(1E)-4,4,6,8,9-pentamethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone , CAS No.522659-86-5

CAS: 522659-86-5 Cat. No.: E1018201 PubChem CID: 750914

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C3C(=C1C)C(=C(N3C(C=C2C)(C)C)O)N=NC(=S)N
• IUPAC Name: (2-hydroxy-5,6,9,11,11-pentamethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-3-yl)iminothiourea
• InChIKey: AETIKCCMQKILKG-UHFFFAOYSA-N
• INCHI: 1S/C17H20N4OS/c1-8-6-11-9(2)7-17(4,5)21-14(11)12(10(8)3)13(15(21)22)19-20-16(18)23/h6-7,22H,1-5H3,(H2,18,23)
• Isómeros SMILES: CC1=CC2=C3C(=C1C)C(=C(N3C(C=C2C)(C)C)O)N=NC(=S)N
• PubChem CID: 750914

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles Substituted pyrroles Benzenoids Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organosulfur compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Imine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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: 328.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 328.136 Da
• Monoisotopic Mass: 328.136 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 573.000
• 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