bPiDDB - ≥95% , CAS No.525596-66-1

CAS: 525596-66-1 Cat. No.: B334801 Fórmula: C₂₄H₃₈Br₂N₂ Peso molecular: 514.38

GRAU & PUREZA ≥95%

Synonyms

N,N'-Dodecylbis-Picolinium Bromide

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Visão geral

bPiDDB is a nicotinic receptor (nAChR) antagonist.

Especificações

Sinónimos

N,N'-Dodecylbis-Picolinium Bromide

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C,Desiccated

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

528768654

Sorrisos canónicos

CC1=C[N+](=CC=C1)CCCCCCCCCCCC[N+]2=CC=CC(=C2)C.[Br-].[Br-]

IUPAC Name

3-methyl-1-[12-(3-methylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;dibromide

InChIKey

NNPBJCAIRCFEFZ-UHFFFAOYSA-L

INCHI

1S/C24H38N2.2BrH/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2

SMILES isoméricas

CC1=C[N+](=CC=C1)CCCCCCCCCCCC[N+]2=CC=CC(=C2)C.[Br-].[Br-]

Peso molecular

514.38

Reaxy-Rn

9308567

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9308567&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl 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

Alvos associados (humanos)

CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)

Discover Target: CHRNA7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Chrna6 Neuronal acetylcholine receptor subunit alpha-6 (59 Activities)

Discover Target: Chrna6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (100 mM), and DMSO (100 mM).
• Peso molecular: 514.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 514.138 Da
• Monoisotopic Mass: 512.14 Da
• Topological Polar Surface Area: 7.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 298.000
• 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: 3

XLogP3