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CID 28198522

PubChem CID
28198522
Structure
CID 28198522_small.png
Molecular Formula
Status
Non-live
Molecular Weight
235.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28198522.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[amino-[3-[(4-hydroxypiperidin-1-ium-1-yl)methyl]phenyl]methylidene]azanium

2.1.2 InChI

InChI=1S/C13H19N3O/c14-13(15)11-3-1-2-10(8-11)9-16-6-4-12(17)5-7-16/h1-3,8,12,17H,4-7,9H2,(H3,14,15)/p+2

2.1.3 InChIKey

LDBFILKMCKUIER-UHFFFAOYSA-P

2.1.4 SMILES

C1C[NH+](CCC1O)CC2=CC(=CC=C2)C(=[NH2+])N

2.2 Molecular Formula

C13H21N3O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
235.33 g/mol
Property Name
XLogP3-AA
Property Value
0.6
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
235.168462302 g/mol
Property Name
Monoisotopic Mass
Property Value
235.168462302 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.3 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
256
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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