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CID 28615444

PubChem CID
28615444
Structure
CID 28615444_small.png
Molecular Formula
Status
Non-live
Molecular Weight
265.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28615444.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C15H24N2O2/c1-3-17(4-2)8-7-16-12-13-5-6-14-15(11-13)19-10-9-18-14/h5-6,11,16H,3-4,7-10,12H2,1-2H3/p+1

2.1.3 InChIKey

MKUBUEZPMJWGOM-UHFFFAOYSA-O

2.1.4 SMILES

CCN(CC)CC[NH2+]CC1=CC2=C(C=C1)OCCO2

2.2 Molecular Formula

C15H25N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
265.37 g/mol
Property Name
XLogP3
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
265.191603044 g/mol
Property Name
Monoisotopic Mass
Property Value
265.191603044 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
246
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