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CID 28648840

PubChem CID
28648840
Structure
CID 28648840_small.png
Molecular Formula
Status
Non-live
Molecular Weight
271.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28648840.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C17H22N2O/c1-3-12-20-16-9-7-15(8-10-16)13-19-14(2)17-6-4-5-11-18-17/h4-11,14,19H,3,12-13H2,1-2H3/p+1/t14-/m0/s1

2.1.3 InChIKey

XKCXZWZSUPIBFS-AWEZNQCLSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C17H23N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
271.38 g/mol
Property Name
XLogP3-AA
Property Value
3
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
271.181038361 g/mol
Property Name
Monoisotopic Mass
Property Value
271.181038361 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
251
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