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77481-82-4 | (2R,4S,5R);-1-Benzyl-2-((S);-hydroxy(6-methoxyquinolin-4-yl);methyl);-5-vinylquinuclidin-1-ium chloride
CAS No: 77481-82-4 Catalog No: AG003SSL MDL No:MFCD00198106
Product Description
Catalog Number:
AG003SSL
Chemical Name:
(2R,4S,5R);-1-Benzyl-2-((S);-hydroxy(6-methoxyquinolin-4-yl);methyl);-5-vinylquinuclidin-1-ium chloride
CAS Number:
77481-82-4
Molecular Formula:
C27H31ClN2O2
Molecular Weight:
451.0002
MDL Number:
MFCD00198106
IUPAC Name:
(S)-[(2R,4R,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-RKCKPQLJSA-M
SMILES:
C=C[C@H]1C[N+]2(CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O)Cc1ccccc1.[Cl-]
EC Number:
616-461-1
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
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:
1
Undefined Bond Stereocenter Count:
0
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