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CID 28569172

PubChem CID
28569172
Structure
CID 28569172_small.png
Molecular Formula
Status
Non-live
Molecular Weight
212.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28569172.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-ethylthiophen-2-yl)methyl-pentylazanium

2.1.2 InChI

InChI=1S/C12H21NS/c1-3-5-6-9-13-10-12-8-7-11(4-2)14-12/h7-8,13H,3-6,9-10H2,1-2H3/p+1

2.1.3 InChIKey

LKAZLKUICROYPO-UHFFFAOYSA-O

2.1.4 SMILES

CCCCC[NH2+]CC1=CC=C(S1)CC

2.2 Molecular Formula

C12H22NS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
212.38 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
7
Property Name
Exact Mass
Property Value
212.14729588 g/mol
Property Name
Monoisotopic Mass
Property Value
212.14729588 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.9 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
138
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