An official website of the United States government

CID 28209766

PubChem CID
28209766
Structure
CID 28209766_small.png
Molecular Formula
Status
Non-live
Molecular Weight
291.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28209766.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-methyl-4-phenyl-2-(4-propylpiperazin-4-ium-1-yl)butyl]azanium

2.1.2 InChI

InChI=1S/C18H31N3/c1-3-11-20-12-14-21(15-13-20)18(2,16-19)10-9-17-7-5-4-6-8-17/h4-8H,3,9-16,19H2,1-2H3/p+2/t18-/m0/s1

2.1.3 InChIKey

GHESDLAGJXKDCG-SFHVURJKSA-P

2.1.4 SMILES

CCC[NH+]1CCN(CC1)[C@@](C)(CCC2=CC=CC=C2)C[NH3+]

2.2 Molecular Formula

C18H33N3+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
291.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
7
Property Name
Exact Mass
Property Value
291.267448065 g/mol
Property Name
Monoisotopic Mass
Property Value
291.267448065 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
280
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