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CID 52174715

PubChem CID
52174715
Structure
CID 52174715_small.png
Molecular Formula
Status
Non-live
Molecular Weight
214.32 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52174715.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclopropylmethyl-(3-ethoxy-3-oxopropyl)-propylazanium

2.1.2 InChI

InChI=1S/C12H23NO2/c1-3-8-13(10-11-5-6-11)9-7-12(14)15-4-2/h11H,3-10H2,1-2H3/p+1

2.1.3 InChIKey

QTCDNKPKAHWYBY-UHFFFAOYSA-O

2.1.4 SMILES

CCC[NH+](CCC(=O)OCC)CC1CC1

2.2 Molecular Formula

C12H24NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
214.32 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
9
Property Name
Exact Mass
Property Value
214.180704008 g/mol
Property Name
Monoisotopic Mass
Property Value
214.180704008 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.7 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
190
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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