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CID 29077976

PubChem CID
29077976
Structure
CID 29077976_small.png
Molecular Formula
Status
Non-live
Molecular Weight
264.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29077976.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(4-propoxyphenoxy)ethyl]piperidin-1-ium

2.1.2 InChI

InChI=1S/C16H25NO2/c1-2-12-18-15-3-5-16(6-4-15)19-13-9-14-7-10-17-11-8-14/h3-6,14,17H,2,7-13H2,1H3/p+1

2.1.3 InChIKey

DIIPUBBXMSFOSI-UHFFFAOYSA-O

2.1.4 SMILES

CCCOC1=CC=C(C=C1)OCCC2CC[NH2+]CC2

2.2 Molecular Formula

C16H26NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
264.38 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
7
Property Name
Exact Mass
Property Value
264.196354072 g/mol
Property Name
Monoisotopic Mass
Property Value
264.196354072 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
221
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