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CID 39121269

PubChem CID
39121269
Structure
CID 39121269_small.png
Molecular Formula
Status
Non-live
Molecular Weight
316.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39121269.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[methyl-(1-methylpiperidin-1-ium-4-yl)amino]methyl]-2-propan-2-ylimidazo[1,2-a]pyridin-6-amine

2.1.2 InChI

InChI=1S/C18H29N5/c1-13(2)18-16(23-11-14(19)5-6-17(23)20-18)12-22(4)15-7-9-21(3)10-8-15/h5-6,11,13,15H,7-10,12,19H2,1-4H3/p+1

2.1.3 InChIKey

UPCWNVNQULANLL-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)C1=C(N2C=C(C=CC2=N1)N)CN(C)C3CC[NH+](CC3)C

2.2 Molecular Formula

C18H30N5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
4
Property Name
Exact Mass
Property Value
316.25012098 g/mol
Property Name
Monoisotopic Mass
Property Value
316.25012098 g/mol
Property Name
Topological Polar Surface Area
Property Value
51 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
380
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