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CID 51681625

PubChem CID
51681625
Structure
CID 51681625_small.png
Molecular Formula
Status
Non-live
Molecular Weight
240.36 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51681625.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propanoate

2.1.2 InChI

InChI=1S/C14H25NO2/c1-2-17-14(16)9-11-15-10-5-7-12-6-3-4-8-13(12)15/h12-13H,2-11H2,1H3/p+1/t12-,13-/m0/s1

2.1.3 InChIKey

BZIUMHHADLOPSD-STQMWFEESA-O

2.1.4 SMILES

CCOC(=O)CC[NH+]1CCC[C@H]2[C@@H]1CCCC2

2.2 Molecular Formula

C14H26NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
240.36 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
240.196354072 g/mol
Property Name
Monoisotopic Mass
Property Value
240.196354072 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.7 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
255
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