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CID 39386069

PubChem CID
39386069
Structure
CID 39386069_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39386069.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]azanium

2.1.2 InChI

InChI=1S/C18H23NO2/c1-2-15-8-10-18(11-9-15)21-14-17(20)13-19-12-16-6-4-3-5-7-16/h3-11,17,19-20H,2,12-14H2,1H3/p+1/t17-/m0/s1

2.1.3 InChIKey

XJGAJIDYFASONQ-KRWDZBQOSA-O

2.1.4 SMILES

CCC1=CC=C(C=C1)OC[C@H](C[NH2+]CC2=CC=CC=C2)O

2.2 Molecular Formula

C18H24NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
286.180704008 g/mol
Property Name
Monoisotopic Mass
Property Value
286.180704008 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
258
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