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CID 39121240

PubChem CID
39121240
Structure
CID 39121240_small.png
Molecular Formula
Status
Non-live
Molecular Weight
337.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39121240.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6-amino-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl-benzyl-propan-2-ylazanium

2.1.2 InChI

InChI=1S/C21H28N4/c1-15(2)21-19(25-13-18(22)10-11-20(25)23-21)14-24(16(3)4)12-17-8-6-5-7-9-17/h5-11,13,15-16H,12,14,22H2,1-4H3/p+1

2.1.3 InChIKey

SKEWJNGKNRZIEY-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)C1=C(N2C=C(C=CC2=N1)N)C[NH+](CC3=CC=CC=C3)C(C)C

2.2 Molecular Formula

C21H29N4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
337.5 g/mol
Property Name
XLogP3-AA
Property Value
4.4
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
6
Property Name
Exact Mass
Property Value
337.23922194 g/mol
Property Name
Monoisotopic Mass
Property Value
337.23922194 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.8 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
405
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