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69257-04-1 | (2S,4S,5R);-1-Benzyl-2-((R);-hydroxy(quinolin-4-yl);methyl);-5-vinylquinuclidin-1-ium chloride
CAS No: 69257-04-1 Catalog No: AG003SRO MDL No:MFCD00082422
Product Description
Catalog Number:
AG003SRO
Chemical Name:
(2S,4S,5R);-1-Benzyl-2-((R);-hydroxy(quinolin-4-yl);methyl);-5-vinylquinuclidin-1-ium chloride
CAS Number:
69257-04-1
Molecular Formula:
C26H29ClN2O
Molecular Weight:
420.9743
MDL Number:
MFCD00082422
IUPAC Name:
(R)-[(2S,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-IOPLZPHGSA-M
SMILES:
C=C[C@H]1C[N+]2(CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O)Cc1ccccc1.[Cl-]
EC Number:
273-938-3
Properties
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
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