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115730-97-7 | Cinchonan-9-ol, 6'-methoxy-, 1'-oxide, (9S)-
CAS No: 115730-97-7 Catalog No: AG000GS8 MDL No:
Product Description
Catalog Number:
AG000GS8
Chemical Name:
Cinchonan-9-ol, 6'-methoxy-, 1'-oxide, (9S)-
CAS Number:
115730-97-7
Molecular Formula:
C20H24N2O3
Molecular Weight:
340.4162
IUPAC Name:
(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-1-oxidoquinolin-1-ium-4-yl)methanol
InChI:
InChI=1S/C20H24N2O3/c1-3-13-12-21-8-6-14(13)10-19(21)20(23)16-7-9-22(24)18-5-4-15(25-2)11-17(16)18/h3-5,7,9,11,13-14,19-20,23H,1,6,8,10,12H2,2H3/t13-,14?,19+,20-/m0/s1
InChI Key:
GBBIANHNFAPFOH-NBGVHYBESA-N
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1cc[n+](c2c1cc(OC)cc2)[O-])O
Properties
Complexity:
488
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
340.179g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.423g/mol
Monoisotopic Mass:
340.179g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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