N-Methylnuciferine - ≥98% , CAS No.754919-24-9

CAS: 754919-24-9 Cat. No.: N305312 Peso molecular: 310.42

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC)C
• IUPAC Name: (6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
• InChIKey: NJSAZXBJMATEKS-MRXNPFEDSA-N
• INCHI: 1S/C20H24NO2/c1-21(2)10-9-14-12-17(22-3)20(23-4)19-15-8-6-5-7-13(15)11-16(21)18(14)19/h5-8,12,16H,9-11H2,1-4H3/q+1/t16-/m1/s1
• Isómeros SMILES: C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC)C
• Peso molecular: 310.42
• Reaxy-Rn: 3691973
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3691973&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Tetrahydroisoquinolines Naphthalenes Anisoles Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Azacyclic compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - Naphthalene - Tetrahydroisoquinoline - Quinoline - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• 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: 310.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 310.181 Da
• Monoisotopic Mass: 310.181 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 437.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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