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CID 39369736

PubChem CID
39369736
Structure
CID 39369736_small.png
Molecular Formula
Status
Non-live
Molecular Weight
271.38 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39369736.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-butoxyphenyl)methyl-(pyridin-4-ylmethyl)azanium

2.1.2 InChI

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

2.1.3 InChIKey

XXWVJRZWDKNGNH-UHFFFAOYSA-O

2.1.4 SMILES

CCCCOC1=CC=CC(=C1)C[NH2+]CC2=CC=NC=C2

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
2.9
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
8
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
241
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