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CID 39382306

PubChem CID
39382306
Structure
CID 39382306_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39382306.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H22N2O/c1-2-6-17(5-1)21-18-7-3-4-16(12-18)14-20-13-15-8-10-19-11-9-15/h3-4,7-12,17,20H,1-2,5-6,13-14H2/p+1

2.1.3 InChIKey

HFJCAWDWBFQRGJ-UHFFFAOYSA-O

2.1.4 SMILES

C1CCC(C1)OC2=CC=CC(=C2)C[NH2+]CC3=CC=NC=C3

2.2 Molecular Formula

C18H23N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.4 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
6
Property Name
Exact Mass
Property Value
283.181038361 g/mol
Property Name
Monoisotopic Mass
Property Value
283.181038361 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
285
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