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CID 28648433

PubChem CID
28648433
Structure
CID 28648433_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28648433.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-(4-propoxyphenyl)ethyl]-[(1S)-1-pyridin-2-ylethyl]azanium

2.1.2 InChI

InChI=1S/C18H24N2O/c1-4-13-21-17-10-8-16(9-11-17)14(2)20-15(3)18-7-5-6-12-19-18/h5-12,14-15,20H,4,13H2,1-3H3/p+1/t14-,15-/m0/s1

2.1.3 InChIKey

OMZYSFQMBIROCX-GJZGRUSLSA-O

2.1.4 SMILES

CCCOC1=CC=C(C=C1)[C@H](C)[NH2+][C@@H](C)C2=CC=CC=N2

2.2 Molecular Formula

C18H25N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
285.196688425 g/mol
Property Name
Monoisotopic Mass
Property Value
285.196688425 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.7 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
276
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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