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CID 39422559

PubChem CID
39422559
Structure
CID 39422559_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39422559.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl-propylazanium

2.1.2 InChI

InChI=1S/C19H25NO2/c1-4-12-20-13-16-10-7-11-18(21-3)19(16)22-14-17-9-6-5-8-15(17)2/h5-11,20H,4,12-14H2,1-3H3/p+1

2.1.3 InChIKey

XRLQWYXUKSZLPF-UHFFFAOYSA-O

2.1.4 SMILES

CCC[NH2+]CC1=C(C(=CC=C1)OC)OCC2=CC=CC=C2C

2.2 Molecular Formula

C19H26NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.4 g/mol
Property Name
XLogP3-AA
Property Value
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
8
Property Name
Exact Mass
Property Value
300.196354072 g/mol
Property Name
Monoisotopic Mass
Property Value
300.196354072 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.1 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
297
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