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5949-16-6 | (S);-Quinolin-4-yl((1S,2R,4S,5R);-5-vinylquinuclidin-2-yl);methanol sulfate(2:1);
CAS No: 5949-16-6 Catalog No: AG003OWQ MDL No:MFCD00035639
Product Description
Catalog Number:
AG003OWQ
Chemical Name:
(S);-Quinolin-4-yl((1S,2R,4S,5R);-5-vinylquinuclidin-2-yl);methanol sulfate(2:1);
CAS Number:
5949-16-6
Molecular Formula:
C38H46N4O6S
Molecular Weight:
686.8600
MDL Number:
MFCD00035639
IUPAC Name:
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;sulfuric acid
InChI:
InChI=1S/2C19H22N2O.H2O4S/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t2*13-,14-,18+,19-;/m00./s1
InChI Key:
WBBHOISPYYYBTC-SJFRDBBCSA-N
SMILES:
OS(=O)(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O
EC Number:
227-708-4
UNII:
342JR840KF
Properties
Complexity:
494
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
686.314g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
686.868g/mol
Monoisotopic Mass:
686.314g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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