N-Benzylquininium chloride, 98%

• CAS: 67174-25-8
• Catalog Number: ACM67174258
• Category: Other Products
• Molecular Weight: 451.007g/mol
• Molecular Formula: C27H31ClN2O2
• Synonyms: N-Benzylquininium chloride;67174-25-8;QUIBEC;SCHEMBL306470;N-Benzylquininium chloride, 95%;(1S,2S,4S,5R)-1-benzyl-2-((R)-hydroxy(6-methoxyquinolin-4-yl)methyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane chloride
• IUPAC Name: (R)-[(1S,2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride
• Canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)CC5=CC=CC=C5)O.[Cl-]
• InChI: InChI=1S/C27H31N2O2.ClH/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;1H/q+1;/p-1/t20-,21-,26-,27+,29+;/m0./s1
• InChI Key: JYDIJFKNXHPWBJ-GOGFHWEMSA-M
• Complexity: 620
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 5
• EC Number: 614-029-7
• Exact Mass: 450.207g/mol
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Heavy Atom Count: 32
• Monoisotopic Mass: 450.207g/mol
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 42.4A^2

Synthetic Use

Upstream Synthesis Route 1

• 100-44-7
• 130-95-0

• 67174-25-8

Reference: [1] Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 5, p. 1321 - 1327
[2] Journal of the American Chemical Society, 1919, vol. 41, p. 2102
[3] Tetrahedron, 2017, vol. 73, # 26, p. 3684 - 3690
[4] Molecules, 2018, vol. 23, # 7,

Upstream Synthesis Route 2

• 100-44-7
• 130-95-0

• 67174-25-8

Reference: [1]Harigaya; Yamaguchi; Onda
[Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 5, p. 1321 - 1327]
[2]Jacobs; Heidelberger
[Journal of the American Chemical Society, 1919, vol. 41, p. 2102]
[3]Antien, Kevin; Viault, Guillaume; Pouységu, Laurent; Peixoto, Philippe A.; Quideau, Stéphane
[Tetrahedron, 2017, vol. 73, # 26, p. 3684 - 3690]
[4]Zhang, Tao; Scalabrino, Gaia; Frankish, Neil; Sheridan, Helen
[Molecules, 2018, vol. 23, # 7]

Downstream Synthesis Route 1

• 108-24-7
• 67174-25-8

• 77452-62-1

Reference: [1]Julia, Sebastian; Ginebreda, Antonio; Guixer, Joan; Masana, Jaume; Tomas, Antonio; Colonna, Stefano
[Journal of the Chemical Society. Perkin transactions I, 1981, p. 574 - 577]

* For details of the synthesis route, please refer to the original source to ensure accuracy.