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CID 39382117

PubChem CID
39382117
Structure
CID 39382117_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.39 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39382117.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(dimethylamino)ethyl-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]azanium

2.1.2 InChI

InChI=1S/C15H26N2O3/c1-17(2)8-7-16-12-13-5-6-14(19-4)15(11-13)20-10-9-18-3/h5-6,11,16H,7-10,12H2,1-4H3/p+1

2.1.3 InChIKey

DTUKPSJTMBYMHC-UHFFFAOYSA-O

2.1.4 SMILES

CN(C)CC[NH2+]CC1=CC(=C(C=C1)OC)OCCOC

2.2 Molecular Formula

C15H27N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.39 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
283.20216773 g/mol
Property Name
Monoisotopic Mass
Property Value
283.20216773 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
239
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