N-Benzylcinchonidinium chloride, 99%

• CAS: 69257-04-1
• Catalog Number: ACM69257041
• Category: Other Products
• Molecular Weight: 420.981g/mol
• Molecular Formula: C26H29ClN2O
• Synonyms: (2S,4S,5R)-1-Benzyl-2-((R)-hydroxy(quinolin-4-yl)methyl)-5-vinylquinuclidin-1-ium chloride; BCDC; (8S,9R)-(-)-N-Benzylcinchonidinium chloride; SCHEMBL615726; 69257-04-1; KS-00001425
• IUPAC Name: (R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;chloride
• Canonical SMILES: C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=CC=CC=C5.[Cl-]
• InChI: InChI=1S/C26H29N2O.ClH/c1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24;/h2-12,14,20-21,25-26,29H,1,13,15-18H2;1H/q+1;/p-1/t20-,21-,25-,26+,28 ;/m0./s1
• InChI Key: FCHYSBWCOKEPNQ-IOPLZPHGSA-M
• Complexity: 573
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 4
• EC Number: 273-938-3
• Exact Mass: 420.197g/mol
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 30
• Monoisotopic Mass: 420.197g/mol
• Rotatable Bond Count: 5
• Topological Polar Surface Area: 33.1A^2
• Undefined Atom Stereocenter Count: 1

Synthetic Use

Upstream Synthesis Route 1

• 100-44-7
• 485-71-2

• 69257-04-1

Reference: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 547 - 552