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6183-68-2 | (1R)-(6-Methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol sulfate heptahydrate
CAS No: 6183-68-2 Catalog No: AG003U3G MDL No:
Product Description
Catalog Number:
AG003U3G
Chemical Name:
(1R)-(6-Methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol sulfate heptahydrate
CAS Number:
6183-68-2
Molecular Formula:
C20H40N2O13S
Molecular Weight:
548.6022
IUPAC Name:
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;heptahydrate
InChI:
InChI=1S/C20H24N2O2.H2O4S.7H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;;;;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);7*1H2/t13-,14-,19-,20+;;;;;;;;/m0......../s1
InChI Key:
MMZACAMEMISONC-RYXXBYBMSA-N
SMILES:
OS(=O)(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.O.O.O.O.O.O.O
UNII:
GNS01V2R3N
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
9
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
548.225g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
548.601g/mol
Monoisotopic Mass:
548.225g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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