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CID 40521843

PubChem CID
40521843
Structure
CID 40521843_small.png
Molecular Formula
Status
Non-live
Molecular Weight
230.12 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40521843.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-N-(2-methylpropyl)pyridin-1-ium-2-amine

2.1.2 InChI

InChI=1S/C9H13BrN2/c1-7(2)5-11-9-4-3-8(10)6-12-9/h3-4,6-7H,5H2,1-2H3,(H,11,12)/p+1

2.1.3 InChIKey

NQBZRNWPFRFKMT-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)CNC1=[NH+]C=C(C=C1)Br

2.2 Molecular Formula

C9H14BrN2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
230.12 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
229.03404 g/mol
Property Name
Monoisotopic Mass
Property Value
229.03404 g/mol
Property Name
Topological Polar Surface Area
Property Value
26.2 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
128
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