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CID 34929965

PubChem CID
34929965
Structure
CID 34929965_small.png
Molecular Formula
Status
Non-live
Molecular Weight
288.36 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34929965.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidin-1-ium-2-carboxamide

2.1.2 InChI

InChI=1S/C16H21N3O2/c1-18(2)16(20)15-4-3-9-19(15)10-11-21-14-7-5-13(12-17)6-8-14/h5-8,15H,3-4,9-11H2,1-2H3/p+1/t15-/m1/s1

2.1.3 InChIKey

JPCHGRPALJRVAE-OAHLLOKOSA-O

2.1.4 SMILES

CN(C)C(=O)[C@H]1CCC[NH+]1CCOC2=CC=C(C=C2)C#N

2.2 Molecular Formula

C16H22N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
288.36 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
288.17120195 g/mol
Property Name
Monoisotopic Mass
Property Value
288.17120195 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.8 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
394
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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