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CID 26722618

PubChem CID
26722618
Structure
CID 26722618_small.png
Molecular Formula
Status
Non-live
Molecular Weight
158.26 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26722618.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]propan-1-ol

2.1.2 InChI

InChI=1S/C9H19NO/c1-8-5-3-4-6-10(8)9(2)7-11/h8-9,11H,3-7H2,1-2H3/p+1/t8-,9-/m0/s1

2.1.3 InChIKey

UCTLHKSQISSPFT-IUCAKERBSA-O

2.1.4 SMILES

C[C@H]1CCCC[NH+]1[C@@H](C)CO

2.2 Molecular Formula

C9H20NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
158.26 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
2
Property Name
Exact Mass
Property Value
158.154489261 g/mol
Property Name
Monoisotopic Mass
Property Value
158.154489261 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.7 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
116
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