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CID 29242001

PubChem CID
29242001
Structure
CID 29242001_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.39 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29242001.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(dimethylamino)ethyl-[[3-ethoxy-4-(2-hydroxyethoxy)phenyl]methyl]azanium

2.1.2 InChI

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

2.1.3 InChIKey

NWRSSSXNEXWNKD-UHFFFAOYSA-O

2.1.4 SMILES

CCOC1=C(C=CC(=C1)C[NH2+]CCN(C)C)OCCO

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
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
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
58.5 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