bPiDDB - ≥95% , CAS No.525596-66-1

CAS: 525596-66-1 Cat. No.: B334801 分子式: C₂₄H₃₈Br₂N₂ 分子量: 514.38

グレード＆純度 ≥95%

Synonyms

N,N'-ドデシルビス-ピコリニウムブロミド

Storage

20℃で保存する。

Shipped In

アイスチェスト＋アイスパッド

概要

bPiDDBはニコチン受容体（nAChR）拮抗薬である。

仕様

同義語

N,N'-ドデシルビス-ピコリニウムブロミド

仕様と純度

≥95%

保管条件

20℃で保存する。

入荷

アイスチェスト＋アイスパッド

純度

≥95%

名前と識別子

パブケム・シド

528768654

カノニカル・スマイル

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

異性体SMILES

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

分子量

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
    • 分類 Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water (100 mM), and DMSO (100 mM).
• 分子量: 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