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CID 28949431

PubChem CID
28949431
Structure
CID 28949431_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.2 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28949431.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-amine

2.1.2 InChI

InChI=1S/C15H20Cl2N2/c16-13-2-1-11(14(17)9-13)3-6-18-15-10-19-7-4-12(15)5-8-19/h1-2,9,12,15,18H,3-8,10H2/p+1/t15-/m0/s1

2.1.3 InChIKey

KYFRAIXAAQLMOH-HNNXBMFYSA-O

2.1.4 SMILES

C1C[NH+]2CCC1[C@H](C2)NCCC3=C(C=C(C=C3)Cl)Cl

2.2 Molecular Formula

C15H21Cl2N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.2 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
299.1081791 g/mol
Property Name
Monoisotopic Mass
Property Value
299.1081791 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
292
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