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CID 39176294

PubChem CID
39176294
Structure
CID 39176294_small.png
Molecular Formula
Status
Non-live
Molecular Weight
325.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39176294.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[[2-(4-ethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]amino]-3-oxopropyl]azanium

2.1.2 InChI

InChI=1S/C18H20N4O2/c1-2-24-15-6-3-13(4-7-15)16-12-22-11-14(5-8-17(22)21-16)20-18(23)9-10-19/h3-8,11-12H,2,9-10,19H2,1H3,(H,20,23)/p+1

2.1.3 InChIKey

DVIOBIXWHHZQKR-UHFFFAOYSA-O

2.1.4 SMILES

CCOC1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)NC(=O)CC[NH3+]

2.2 Molecular Formula

C18H21N4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
325.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
325.16645093 g/mol
Property Name
Monoisotopic Mass
Property Value
325.16645093 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.3 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
412
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