An official website of the United States government

CID 28470726

PubChem CID
28470726
Structure
CID 28470726_small.png
Molecular Formula
Status
Non-live
Molecular Weight
223.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28470726.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-N-(thiophen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-amine

2.1.2 InChI

InChI=1S/C12H18N2S/c1-2-11(15-7-1)8-13-12-9-14-5-3-10(12)4-6-14/h1-2,7,10,12-13H,3-6,8-9H2/p+1/t12-/m0/s1

2.1.3 InChIKey

BYGMRKAUFUVEMG-LBPRGKRZSA-O

2.1.4 SMILES

C1C[NH+]2CCC1[C@H](C2)NCC3=CC=CS3

2.2 Molecular Formula

C12H19N2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
223.36 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
223.12689479 g/mol
Property Name
Monoisotopic Mass
Property Value
223.12689479 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.7 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
214
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