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CID 29008026

PubChem CID
29008026
Structure
CID 29008026_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.46 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29008026.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]heptyl]azanium

2.1.2 InChI

InChI=1S/C14H26N4S/c1-2-3-4-5-13(12-15)17-7-9-18(10-8-17)14-16-6-11-19-14/h6,11,13H,2-5,7-10,12,15H2,1H3/p+1/t13-/m0/s1

2.1.3 InChIKey

RQSGEFNXYABAGW-ZDUSSCGKSA-O

2.1.4 SMILES

CCCCC[C@@H](C[NH3+])N1CCN(CC1)C2=NC=CS2

2.2 Molecular Formula

C14H27N4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.46 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
7
Property Name
Exact Mass
Property Value
283.19564305 g/mol
Property Name
Monoisotopic Mass
Property Value
283.19564305 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
244
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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