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CID 51895301

PubChem CID
51895301
Structure
CID 51895301_small.png
Molecular Formula
Status
Non-live
Molecular Weight
245.34 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51895301.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl N-[[1-(2-methoxyethyl)piperidin-1-ium-4-yl]methyl]carbamate

2.1.2 InChI

InChI=1S/C12H24N2O3/c1-3-17-12(15)13-10-11-4-6-14(7-5-11)8-9-16-2/h11H,3-10H2,1-2H3,(H,13,15)/p+1

2.1.3 InChIKey

BRQMVWWEQUOWOE-UHFFFAOYSA-O

2.1.4 SMILES

CCOC(=O)NCC1CC[NH+](CC1)CCOC

2.2 Molecular Formula

C12H25N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
245.34 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
245.18651766 g/mol
Property Name
Monoisotopic Mass
Property Value
245.18651766 g/mol
Property Name
Topological Polar Surface Area
Property Value
52 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
216
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