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CID 28996407

PubChem CID
28996407
Structure
CID 28996407_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 28996407.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1R,3S)-3-methylcyclohexyl]oxyethylazanium

2.1.2 InChI

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

2.1.3 InChIKey

RZNKHMGCFCTDKS-DTWKUNHWSA-O

2.1.4 SMILES

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

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
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
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
36.9 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
106
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