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CID 51628621

PubChem CID
51628621
Structure
CID 51628621_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.41 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51628621.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]azanium

2.1.2 InChI

InChI=1S/C16H28N2O3/c1-4-18(5-2)9-8-17-13-14-6-7-15(21-11-10-19)16(12-14)20-3/h6-7,12,17,19H,4-5,8-11,13H2,1-3H3/p+1

2.1.3 InChIKey

XNYQJRZVXKVODB-UHFFFAOYSA-O

2.1.4 SMILES

CCN(CC)CC[NH2+]CC1=CC(=C(C=C1)OCCO)OC

2.2 Molecular Formula

C16H29N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.41 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
11
Property Name
Exact Mass
Property Value
297.21781779 g/mol
Property Name
Monoisotopic Mass
Property Value
297.21781779 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.5 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
250
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