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CID 53457003

PubChem CID
53457003
Structure
CID 53457003_small.png
Molecular Formula
Status
Non-live
Molecular Weight
200.30 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53457003.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-(3,5-dimethylpiperidin-1-ium-1-yl)propanoate

2.1.2 InChI

InChI=1S/C11H21NO2/c1-9-6-10(2)8-12(7-9)5-4-11(13)14-3/h9-10H,4-8H2,1-3H3/p+1

2.1.3 InChIKey

FUUMWUPPJNZKOJ-UHFFFAOYSA-O

2.1.4 SMILES

CC1CC(C[NH+](C1)CCC(=O)OC)C

2.2 Molecular Formula

C11H22NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
200.30 g/mol
Property Name
XLogP3-AA
Property Value
1.8
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
4
Property Name
Exact Mass
Property Value
200.165053945 g/mol
Property Name
Monoisotopic Mass
Property Value
200.165053945 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.7 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
184
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
2
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