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CID 53456830

PubChem CID
53456830
Structure
CID 53456830_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.34 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53456830.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-ium-4-yl)acetamide

2.1.2 InChI

InChI=1S/C15H19N3O2/c1-11-8-18(9-12(2)20-11)10-15(19)17-14-5-3-13(7-16)4-6-14/h3-6,11-12H,8-10H2,1-2H3,(H,17,19)/p+1

2.1.3 InChIKey

GICCWKIIRJHDFI-UHFFFAOYSA-O

2.1.4 SMILES

CC1C[NH+](CC(O1)C)CC(=O)NC2=CC=C(C=C2)C#N

2.2 Molecular Formula

C15H20N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.34 g/mol
Property Name
XLogP3-AA
Property Value
1.4
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
3
Property Name
Exact Mass
Property Value
274.15555189 g/mol
Property Name
Monoisotopic Mass
Property Value
274.15555189 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
372
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