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CID 29892499

PubChem CID
29892499
Structure
CID 29892499_small.png
Molecular Formula
Status
Non-live
Molecular Weight
216.30 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29892499.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylazanium

2.1.2 InChI

InChI=1S/C13H17N3/c1-10-9-11(2)16(15-10)13-5-3-12(4-6-13)7-8-14/h3-6,9H,7-8,14H2,1-2H3/p+1

2.1.3 InChIKey

LBJNLRDAEIHAJO-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=NN1C2=CC=C(C=C2)CC[NH3+])C

2.2 Molecular Formula

C13H18N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
216.30 g/mol
Property Name
XLogP3-AA
Property Value
2
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
3
Property Name
Exact Mass
Property Value
216.150072587 g/mol
Property Name
Monoisotopic Mass
Property Value
216.150072587 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.5 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
211
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