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CID 42556104

PubChem CID
42556104
Structure
CID 42556104_small.png
Molecular Formula
Status
Non-live
Molecular Weight
221.34 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42556104.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl-[[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-yl]methyl]azanium

2.1.2 InChI

InChI=1S/C13H21N3/c1-14-9-12-4-7-16(8-5-12)11-13-3-2-6-15-10-13/h2-3,6,10,12,14H,4-5,7-9,11H2,1H3/p+2

2.1.3 InChIKey

NGMNACILLKNUTM-UHFFFAOYSA-P

2.1.4 SMILES

C[NH2+]CC1CC[NH+](CC1)CC2=CN=CC=C2

2.2 Molecular Formula

C13H23N3+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
221.34 g/mol
Property Name
XLogP3
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
221.189197746 g/mol
Property Name
Monoisotopic Mass
Property Value
221.189197746 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.9 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
188
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