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CID 33786831

PubChem CID
33786831
Structure
CID 33786831_small.png
Molecular Formula
Status
Non-live
Molecular Weight
220.33 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33786831.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-cyclohexyl-4-N-ethylpyridin-1-ium-3,4-diamine

2.1.2 InChI

InChI=1S/C13H21N3/c1-2-16(11-6-4-3-5-7-11)13-8-9-15-10-12(13)14/h8-11H,2-7,14H2,1H3/p+1

2.1.3 InChIKey

YEMSBVNOXBFGPB-UHFFFAOYSA-O

2.1.4 SMILES

CCN(C1CCCCC1)C2=C(C=[NH+]C=C2)N

2.2 Molecular Formula

C13H22N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.33 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
220.181372715 g/mol
Property Name
Monoisotopic Mass
Property Value
220.181372715 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.4 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
201
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