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CID 41782185

PubChem CID
41782185
Structure
CID 41782185_small.png
Molecular Formula
Status
Non-live
Molecular Weight
329.25 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41782185.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-(2-bromophenoxy)-3-[(2R)-2-methylpiperidin-1-ium-1-yl]propan-2-ol

2.1.2 InChI

InChI=1S/C15H22BrNO2/c1-12-6-4-5-9-17(12)10-13(18)11-19-15-8-3-2-7-14(15)16/h2-3,7-8,12-13,18H,4-6,9-11H2,1H3/p+1/t12-,13-/m1/s1

2.1.3 InChIKey

NVTVIELDMOSXEN-CHWSQXEVSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C15H23BrNO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
329.25 g/mol
Property Name
XLogP3-AA
Property Value
3.3
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
328.09122 g/mol
Property Name
Monoisotopic Mass
Property Value
328.09122 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.9 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
265
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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