Product Name :
N-Benzylquininium chloride, 98%
CAS :
67174-25-8
Molecular Weight:
451.007g/mol
Formula:
C27H31ClN2O2;
RIDADR :
Symbol :
Specification:
| 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
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