O-Allyl-1-(anthracen-9-ylmethyl)cinchonidinium bromide - ≥95% , CAS No.200132-54-3

CAS: 200132-54-3 Cat. No.: O302704 Molecular Weight: 605.61 EC Number: 606-421-1

GRADE & PURITY ≥95%

Synonyms

(-)-O-(9)-ALLYL-N-(9-ANTHRACENYLMETHYL)CINCHONIDINIUMBROMIDE | AKOS032947850 | 4-[(R)-[(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;bromide | (-)-o-(9)-Allyl-N-(9-anthracenylmethyl) cinchonid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(-)-O-(9)-ALLYL-N-(9-ANTHRACENYLMETHYL)CINCHONIDINIUMBROMIDE | AKOS032947850 | 4-[(R)-[(2S, 4S, 5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;bromide | (-)-o-(9)-Allyl-N-(9-anthracenylmethyl) cinchonid

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504769201
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769201
• Canonical Smiles: C=CCOC(C1CC2CC[N+]1(CC2C=C)CC3=C4C=CC=CC4=CC5=CC=CC=C53)C6=CC=NC7=CC=CC=C67.[Br-]
• IUPAC Name: 4-[[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;bromide
• InChIKey: QOWNPAUSLGATNL-UHFFFAOYSA-M
• INCHI: 1S/C37H37N2O.BrH/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34;/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2;1H/q+1;/p-1
• Isomeric SMILES: C=CCOC(C1CC2CC[N+]1(CC2C=C)CC3=C4C=CC=CC4=CC5=CC=CC=C53)C6=CC=NC7=CC=CC=C67.[Br-]
• Molecular Weight: 605.61
• Reaxy-Rn: 43658271
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43658271&ln=

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: Anthracenes Quinolines and derivatives Quinuclidines Aralkylamines Pyridines and derivatives Piperidines Tetraalkylammonium salts Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinchonan-skeleton - Anthracene - Quinoline - Quinuclidine - Aralkylamine - Piperidine - Benzenoid - Pyridine - Tetraalkylammonium salt - Heteroaromatic compound - Quaternary ammonium salt - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Amine - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organic bromide salt - Hydrocarbon derivative - Organic oxygen compound - Organic cation - 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

• Molecular Weight: 605.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 604.209 Da
• Monoisotopic Mass: 604.209 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 865.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• 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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