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CID 26392693

PubChem CID
26392693
Structure
CID 26392693_small.png
Molecular Formula
Status
Non-live
Molecular Weight
306.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26392693.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclobutyl-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-1-ium-3-yl]methyl]-methylazanium

2.1.2 InChI

InChI=1S/C19H29FN2/c1-21(19-5-2-6-19)14-17-4-3-12-22(15-17)13-11-16-7-9-18(20)10-8-16/h7-10,17,19H,2-6,11-15H2,1H3/p+2/t17-/m0/s1

2.1.3 InChIKey

KVTXUAPVDOLSBM-KRWDZBQOSA-P

2.1.4 SMILES

C[NH+](C[C@@H]1CCC[NH+](C1)CCC2=CC=C(C=C2)F)C3CCC3

2.2 Molecular Formula

C19H31FN2+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.5 g/mol
Property Name
XLogP3-AA
Property Value
4
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
6
Property Name
Exact Mass
Property Value
306.24712716 g/mol
Property Name
Monoisotopic Mass
Property Value
306.24712716 g/mol
Property Name
Topological Polar Surface Area
Property Value
8.9 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
323
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