AG00FCDB

69221-14-3 | Cinchonanium, 9-​hydroxy-​1-​(phenylmethyl)​-​, chloride, (9S)​-

AG00FCDB

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CAS Number	69221-14-3
Catalog Number	AG00FCDB(AGN-PC-0TV4WL)
Chemical Name	Cinchonanium, 9-​hydroxy-​1-​(phenylmethyl)​-​, chloride, (9S)​-
EC Number	273-915-8
IUPAC Name	(S)-[(2R,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;chloride
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
MDL Number	MFCD00082423
Molecular Formula	C26H29ClN2O
Molecular Weight	420.9743
SMILES	C=C[C@@H]1[C@@H](CC2)C[C@@]([C@H](O)C4=C3C=CC=CC3=NC=C4)([H])[N@+]2(CC5=CC=CC=C5)C1.[Cl-]
Synonyms	N-Benzylcinchoninium chloride, BCNC, 69221-14-3, PubChem8127, 9-Hydroxy-1-(phenylmethyl)cinchonanium chloride, SCHEMBL690387, (1S,2R,4S,5R)-1-Benzyl-2-(hydroxy(quinolin-4-yl)methyl)-5-vinylquinuclidin-1-ium chloride, N-Benzylcinchoninium chloride, 98%, MFCD00082423, N-Benzylcinchoninium chloride, purum, >=98.0% (AT), N-Benzylcinchoninium Chloride [Chiral Phase-Transfer Catalyst], CINCHONANIUM,9-HYDROXY-1-(PHENYLMETHYL)-, CHLORIDE, (9S)-, (2R,4S,5R)-1-benzyl-2-((S)-hydroxy(quinolin-4-yl)methyl)-5-vinyl-1-azoniabicyclo[2.2.2]octane chloride, C26H29N2O.Cl, C26-H29-N2-O.Cl, EINECS 273-915-8, CB10913, CID11384639, B1689, (9S)-1-Benzyl-9-hydroxycinchonanium chloride, N-Benzylcinchoninium chloride, 98% - 25G 25g, (R)-[(4S,7R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]oct-7-yl]-quinolin-4-yl-methanol Chloride,

Complexity	573
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	420.197g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	420.981g/mol
Monoisotopic Mass	420.197g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	33.1A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

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