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CID 29008032

PubChem CID
29008032
Structure
CID 29008032_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29008032.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]octyl]azanium

2.1.2 InChI

InChI=1S/C15H28N4S/c1-2-3-4-5-6-14(13-16)18-8-10-19(11-9-18)15-17-7-12-20-15/h7,12,14H,2-6,8-11,13,16H2,1H3/p+1/t14-/m1/s1

2.1.3 InChIKey

MQPVXQFHIRHPMX-CQSZACIVSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C15H29N4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
8
Property Name
Exact Mass
Property Value
297.21129312 g/mol
Property Name
Monoisotopic Mass
Property Value
297.21129312 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
256
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