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CID 39400681

PubChem CID
39400681
Structure
CID 39400681_small.png
Molecular Formula
Status
Non-live
Molecular Weight
293.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39400681.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(2,5-dimethoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]methylazanium

2.1.2 InChI

InChI=1S/C15H20N2O2S/c1-9(2)15-14(17-13(8-16)20-15)11-7-10(18-3)5-6-12(11)19-4/h5-7,9H,8,16H2,1-4H3/p+1

2.1.3 InChIKey

PVTBDBULCFBHBS-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)C1=C(N=C(S1)C[NH3+])C2=C(C=CC(=C2)OC)OC

2.2 Molecular Formula

C15H21N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
293.4 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
293.13237409 g/mol
Property Name
Monoisotopic Mass
Property Value
293.13237409 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
304
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