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CID 39236324

PubChem CID
39236324
Structure
CID 39236324_small.png
Molecular Formula
Status
Non-live
Molecular Weight
172.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39236324.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]butyl]azanium

2.1.2 InChI

InChI=1S/C10H22N2/c1-9-4-3-7-12(8-9)10(2)5-6-11/h9-10H,3-8,11H2,1-2H3/p+2/t9-,10-/m0/s1

2.1.3 InChIKey

TZKXBNIAYJIQLO-UWVGGRQHSA-P

2.1.4 SMILES

C[C@H]1CCC[NH+](C1)[C@@H](C)CC[NH3+]

2.2 Molecular Formula

C10H24N2+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
172.31 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
172.193948774 g/mol
Property Name
Monoisotopic Mass
Property Value
172.193948774 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.1 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
125
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