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74051-32-4 | 8-Azoniabicyclo[3.2.1]octane,3-(4-hydroxy-1-oxo-2-phenylbutoxy)-8,8-dimethyl-, bromide (1:1)
CAS No: 74051-32-4 Catalog No: AG005I3Z MDL No:
Product Description
Catalog Number:
AG005I3Z
Chemical Name:
8-Azoniabicyclo[3.2.1]octane,3-(4-hydroxy-1-oxo-2-phenylbutoxy)-8,8-dimethyl-, bromide (1:1)
CAS Number:
74051-32-4
Molecular Formula:
C19H28BrNO3
Molecular Weight:
398.3345
IUPAC Name:
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate;bromide
InChI:
InChI=1S/C19H28NO3.BrH/c1-20(2)15-8-9-16(20)13-17(12-15)23-19(22)18(10-11-21)14-6-4-3-5-7-14;/h3-7,15-18,21H,8-13H2,1-2H3;1H/q+1;/p-1
InChI Key:
MTGSHEVWFROGOP-UHFFFAOYSA-M
SMILES:
OCCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.125g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.341g/mol
Monoisotopic Mass:
397.125g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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