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CID 33783328

PubChem CID
33783328
Structure
CID 33783328_small.png
Molecular Formula
Status
Non-live
Molecular Weight
262.35 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33783328.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-amino-4-(4-methoxyphenyl)-2-methyl-1H-pyrazol-2-ium-5-yl]methyl-dimethylazanium

2.1.2 InChI

InChI=1S/C14H20N4O/c1-17(2)9-12-13(14(15)18(3)16-12)10-5-7-11(19-4)8-6-10/h5-8H,9H2,1-4H3,(H2,15,16)/p+2

2.1.3 InChIKey

ACMSPCBSFUEFHI-UHFFFAOYSA-P

2.1.4 SMILES

C[N+]1=C(C(=C(N1)C[NH+](C)C)C2=CC=C(C=C2)OC)N

2.2 Molecular Formula

C14H22N4O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.35 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
262.17936134 g/mol
Property Name
Monoisotopic Mass
Property Value
262.17936134 g/mol
Property Name
Topological Polar Surface Area
Property Value
59.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
279
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