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CID 39121167

PubChem CID
39121167
Structure
CID 39121167_small.png
Molecular Formula
Status
Non-live
Molecular Weight
287.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39121167.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(azepan-1-ium-1-ylmethyl)-2-propan-2-ylimidazo[1,2-a]pyridin-6-amine

2.1.2 InChI

InChI=1S/C17H26N4/c1-13(2)17-15(12-20-9-5-3-4-6-10-20)21-11-14(18)7-8-16(21)19-17/h7-8,11,13H,3-6,9-10,12,18H2,1-2H3/p+1

2.1.3 InChIKey

CKOYHAPWIIOMMA-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)C1=C(N2C=C(C=CC2=N1)N)C[NH+]3CCCCCC3

2.2 Molecular Formula

C17H27N4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
287.4 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
287.22357188 g/mol
Property Name
Monoisotopic Mass
Property Value
287.22357188 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.8 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
325
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