N-Benzylquininium chloride, 98%

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CAS
67174-25-8
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Catalog Number

ACM67174258

Product Name

N-Benzylquininium chloride, 98%

Structure

CAS

67174-25-8

Category

Heterocyclic Organic Compound

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

Defined Atom Stereocenter Count

EC Number

614-029-7

Exact Mass

450.207g/mol

H-Bond Acceptor

H-Bond Donor