N-Benzylcinchoninium chloride, 98%

• CAS: 69221-14-3
• Catalog Number: ACM69221143
• Category: Other Products
• Molecular Weight: 420.981g/mol
• Molecular Formula: C26H29ClN2O
• Synonyms: MFCD00082423; BCNC; N-Benzylcinchoninium chloride, purum, >=98.0% (AT); (2R,4S,5R)-1-benzyl-2-((S)-hydroxy(quinolin-4-yl)methyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane chloride; N-Benzylcinchoninium Chloride [Chiral Phase-Transfer Catalyst]; 69221-14-3
• IUPAC Name: (S)-[(2R,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-YGNISETGSA-M
• Complexity: 573
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 4
• EC Number: 273-915-8
• 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