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;
Molecular Weight
451.007g/mol
Molecular Formula
C27H31ClN2O2;
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
