N-(4-Trifluoromethylbenzyl)cinchoninium bromide - ≥95% , CAS No.95088-20-3

CAS: 95088-20-3 Cat. No.: N347306 Molecular Weight: 533.42 EC Number: 623-726-5 PubChem CID: 11421253

GRADE & PURITY ≥95%

Synonyms

(2R,4S,5R)-2-((S)-hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane bromide | (S)-[(2R,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide |

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Overview

Remainder N-[4-(trifluoromethyl)benzyl]dihydrochoninium bromide.

Specifications

Synonyms

(2R, 4S, 5R)-2-((S)-hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane bromide | (S)-[(2R, 4S, 5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F.[Br-]
• IUPAC Name: (S)-[(2R,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide
• InChIKey: LOCWWLLFHKDFLF-KFGLDPKJSA-M
• INCHI: 1S/C27H28F3N2O.BrH/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24;/h2-11,13,19-20,25-26,33H,1,12,14-17H2;1H/q+1;/p-1/t19-,20-,25+,26-,32?;/m0./s1
• Isomeric SMILES: C=C[C@H]1C[N+]2(CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F.[Br-]
• WGK Germany: 3
• PubChem CID: 11421253
• Molecular Weight: 533.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Cinchona alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Cinchona alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinchona alkaloids
• Alternative Parents: N-benzylpiperidines 4-quinolinemethanols Trifluoromethylbenzenes Benzylamines Phenylmethylamines Quinuclidines Aralkylamines Pyridines and derivatives Heteroaromatic compounds Tetraalkylammonium salts Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organofluorides Organic zwitterions Organic bromide salts Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - N-benzylpiperidine - Benzylpiperidine - 4-quinolinemethanol - Quinoline - Trifluoromethylbenzene - Benzylamine - Phenylmethylamine - Quinuclidine - Aralkylamine - Monocyclic benzene moiety - Piperidine - Pyridine - Benzenoid - Tetraalkylammonium salt - Heteroaromatic compound - Quaternary ammonium salt - Secondary alcohol - 1,2-aminoalcohol - Organoheterocyclic compound - Azacycle - Alcohol - Hydrocarbon derivative - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic bromide salt - Aromatic alcohol - Amine - Organic zwitterion - Alkyl halide - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 245° C
• Molecular Weight: 533.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 532.134 Da
• Monoisotopic Mass: 532.134 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 691.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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