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CID 51584122

PubChem CID
51584122
Structure
CID 51584122_small.png
Molecular Formula
Status
Non-live
Molecular Weight
144.23 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51584122.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3R)-piperidin-1-ium-3-yl]propan-2-ol

2.1.2 InChI

InChI=1S/C8H17NO/c1-8(2,10)7-4-3-5-9-6-7/h7,9-10H,3-6H2,1-2H3/p+1/t7-/m1/s1

2.1.3 InChIKey

GWVNRACDDXBNBZ-SSDOTTSWSA-O

2.1.4 SMILES

CC(C)([C@@H]1CCC[NH2+]C1)O

2.2 Molecular Formula

C8H18NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
144.23 g/mol
Property Name
XLogP3-AA
Property Value
0.5
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
1
Property Name
Exact Mass
Property Value
144.138839198 g/mol
Property Name
Monoisotopic Mass
Property Value
144.138839198 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.8 A^2
Property Name
Heavy Atom Count
Property Value
10
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
112
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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