Pseudopalmatine - ≥98% , CAS No.19716-66-6

CAS: 19716-66-6 Cat. No.: P698608 Peso molecular: 352.4 PubChem CID: 644002

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: 3.7

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)OC
• IUPAC Name: 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
• InChIKey: CLFBXKHKECKSQM-UHFFFAOYSA-N
• INCHI: 1S/C21H22NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12H,5-6H2,1-4H3/q+1
• Isómeros SMILES: COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)OC
• PubChem CID: 644002
• Peso molecular: 352.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Protoberberine alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Protoberberine alkaloids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Protoberberine alkaloids and derivatives
• Alternative Parents: Isoquinolines and derivatives Anisoles Alkyl aryl ethers Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Protoberberine skeleton - Isoquinoline - Anisole - Alkyl aryl ether - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.
• External Descriptors: alkaloid

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: 352.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 352.155 Da
• Monoisotopic Mass: 352.155 Da
• Topological Polar Surface Area: 40.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 1
• Complexity: 475.000
• 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