bPiDDB - ≥95% , CAS No.525596-66-1

CAS: 525596-66-1 Cat. No.: B334801 분자식: C₂₄H₃₈Br₂N₂ 분자량: 514.38

등급 & 순도 ≥95%

Synonyms

N,N'-Dodecylbis-Picolinium Bromide

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

bPiDDB is a nicotinic receptor (nAChR) antagonist.

사양

동의어

N,N'-Dodecylbis-Picolinium Bromide

사양 및 순도

≥95%

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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순수함

≥95%

이름과 식별자

Pubchem Sid

528768654

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (100 mM), and DMSO (100 mM).
• 분자량: 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