AG00FCVS

67174-25-8 | N-Benzylquininium Chloride

AG00FCVS

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CAS Number	67174-25-8
Catalog Number	AG00FCVS(AGN-PC-0TND3L)
Chemical Name	N-Benzylquininium Chloride
EC Number	614-029-7
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
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
MDL Number	MFCD00198105
Molecular Formula	C27H31ClN2O2
Molecular Weight	451.0002
SMILES	C=C[C@@H]1[C@@H](CC2)C[C@]([C@@H](O)C4=C3C=C(OC)C=CC3=NC=C4)([H])[N@+]2(CC5=CC=CC=C5)C1.[Cl-]
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, MFCD00198105, CID 9868410, CID10863314, N-Benzylquininium chloride, 98% - 1G 1g,

Complexity	620
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	450.207g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	451.007g/mol
Monoisotopic Mass	450.207g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	42.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

Lot Number