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

CAS: 17299-00-2 Cat. No.: D667791 Summenformel: C₂₂H₃₂N₄O₄⁺² Molekulargewicht: 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

Spezifikationen

Synonyme

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

Storage

Room temperature

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Acetylcholinesterase inhibitor

Produkteigenschaften

ALogP

2.7

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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