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CID 28063989

PubChem CID
28063989
Structure
CID 28063989_small.png
Molecular Formula
Status
Non-live
Molecular Weight
202.28 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28063989.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1-benzylimidazol-2-yl)methyl-methylazanium

2.1.2 InChI

InChI=1S/C12H15N3/c1-13-9-12-14-7-8-15(12)10-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3/p+1

2.1.3 InChIKey

SXQBMBVSEYZPFP-UHFFFAOYSA-O

2.1.4 SMILES

C[NH2+]CC1=NC=CN1CC2=CC=CC=C2

2.2 Molecular Formula

C12H16N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
202.28 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
202.134422523 g/mol
Property Name
Monoisotopic Mass
Property Value
202.134422523 g/mol
Property Name
Topological Polar Surface Area
Property Value
34.4 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
178
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