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CID 39372956

PubChem CID
39372956
Structure
CID 39372956_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.8 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39372956.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-chlorophenyl)ethyl-(3-phenylpropyl)azanium

2.1.2 InChI

InChI=1S/C17H20ClN/c18-17-10-4-8-16(14-17)11-13-19-12-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,14,19H,5,9,11-13H2/p+1

2.1.3 InChIKey

WWDHJMUQYNUPAP-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC=C(C=C1)CCC[NH2+]CCC2=CC(=CC=C2)Cl

2.2 Molecular Formula

C17H21ClN+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.8 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
274.1362524 g/mol
Property Name
Monoisotopic Mass
Property Value
274.1362524 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
225
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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