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;
Molecular Weight
420.981g/mol
Molecular Formula
C26H29ClN2O;
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
