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CID 29955606

PubChem CID
29955606
Structure
CID 29955606_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29955606.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]phenol

2.1.2 InChI

InChI=1S/C17H20N2O/c20-16-8-6-14(7-9-16)13-19-11-2-1-5-17(19)15-4-3-10-18-12-15/h3-4,6-10,12,17,20H,1-2,5,11,13H2/p+1/t17-/m0/s1

2.1.3 InChIKey

SUWVCQVCKCEUSC-KRWDZBQOSA-O

2.1.4 SMILES

C1CC[NH+]([C@@H](C1)C2=CN=CC=C2)CC3=CC=C(C=C3)O

2.2 Molecular Formula

C17H21N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.36 g/mol
Property Name
XLogP3
Property Value
2.1
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
3
Property Name
Exact Mass
Property Value
269.165388298 g/mol
Property Name
Monoisotopic Mass
Property Value
269.165388298 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
289
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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