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CID 40570284

PubChem CID
40570284
Structure
CID 40570284_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40570284.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclohexyl-[3-(4-ethoxyphenyl)-3-oxopropyl]azanium

2.1.2 InChI

InChI=1S/C17H25NO2/c1-2-20-16-10-8-14(9-11-16)17(19)12-13-18-15-6-4-3-5-7-15/h8-11,15,18H,2-7,12-13H2,1H3/p+1

2.1.3 InChIKey

OERMVXVCXCVKHT-UHFFFAOYSA-O

2.1.4 SMILES

CCOC1=CC=C(C=C1)C(=O)CC[NH2+]C2CCCCC2

2.2 Molecular Formula

C17H26NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.4 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
7
Property Name
Exact Mass
Property Value
276.196354072 g/mol
Property Name
Monoisotopic Mass
Property Value
276.196354072 g/mol
Property Name
Topological Polar Surface Area
Property Value
42.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
279
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