Distigmine , Acetylcholinesterase inhibitor, CAS No.17299-00-2, Acetylcholinesterase inhibitor

CAS: 17299-00-2 Cat. No.: D667791 Fórmula: C₂₂H₃₂N₄O₄⁺² Peso molecular: 416.5

Synonyms

Distigmine|Distigmine ion|Distigmine cation|Distigmine [WHO-DD]|Hexamarium|Pyridinium, 3,3'-(1,6-hexanediylbis((methylimino)carbonyloxy))bis(1-methyl-|(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate|Pyridinium, 3,3'-[1,6-hexanediylbis[(methylimino)carbonyloxy]]bis[1-methyl-|3,3'-(1,6-hexanediylbis((methylimino)carbonyloxy))bis(1-methyl-pyridinium)|3,3'-{hexane-1,6-diylbis[(methylcarbamoyl)oxy]}bis(1-methylpyridin-1-ium)|3,3'-{hexane-1,6-diylbis[(methylcarbamoyl)oxy]}bis(1-methylpyridinium)

Storage

Room temperature

Especificaciones

Sinónimos

Distigmine | Distigmine ion | Distigmine cation | Distigmine [WHO-DD] | Hexamarium | Pyridinium, 3,3'-(1,6-hexanediylbis((methylimino)carbonyloxy))bis(1-methyl- | (1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate | Pyridinium, 3,3'-[1,6-hexanediylbis[(methylimino)carbonyloxy]]b Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Mecanismo de acción

Acetylcholinesterase inhibitor

Propiedades del producto

ALogP

2.7

Nombres e identificadores

Sonrisas canónicas

C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C

IUPAC Name

(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate

InChIKey

AHZBEVXBKNYXPU-UHFFFAOYSA-N

INCHI

1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2

Isómeros SMILES

C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C

Peso molecular

416.5

Reaxy-Rn

1558045

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1558045&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-methylpyridinium compounds
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpyridinium - Pyridinium - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-methylpyridinium compounds. These are methylpyridines that carry a methyl group at the 1-position.
• External Descriptors: pyridinium ion

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 416.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 416.242 Da
• Monoisotopic Mass: 416.242 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 2
• Complexity: 487.000
• 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