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CID 26953145

PubChem CID
26953145
Structure
CID 26953145_small.png
Molecular Formula
Status
Non-live
Molecular Weight
343.28 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26953145.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-(2-bromophenoxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol

2.1.2 InChI

InChI=1S/C16H24BrNO2/c1-12-6-5-7-13(2)18(12)10-14(19)11-20-16-9-4-3-8-15(16)17/h3-4,8-9,12-14,19H,5-7,10-11H2,1-2H3/p+1/t12-,13-,14+/m0/s1

2.1.3 InChIKey

BPHYNPKPWOFXDN-MELADBBJSA-O

2.1.4 SMILES

C[C@H]1CCC[C@@H]([NH+]1C[C@H](COC2=CC=CC=C2Br)O)C

2.2 Molecular Formula

C16H25BrNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
343.28 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
342.10687 g/mol
Property Name
Monoisotopic Mass
Property Value
342.10687 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
280
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS