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CID 39366107

PubChem CID
39366107
Structure
CID 39366107_small.png
Molecular Formula
Status
Non-live
Molecular Weight
268.33 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39366107.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium

2.1.2 InChI

InChI=1S/C14H21NO4/c1-4-8-15-9-11(16)10-19-14-12(17-2)6-5-7-13(14)18-3/h4-7,11,15-16H,1,8-10H2,2-3H3/p+1/t11-/m0/s1

2.1.3 InChIKey

GUNGCFRYYKGJEV-NSHDSACASA-O

2.1.4 SMILES

COC1=C(C(=CC=C1)OC)OC[C@H](C[NH2+]CC=C)O

2.2 Molecular Formula

C14H22NO4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
268.33 g/mol
Property Name
XLogP3
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
268.15488318 g/mol
Property Name
Monoisotopic Mass
Property Value
268.15488318 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
238
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