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CID 39364164

PubChem CID
39364164
Structure
CID 39364164_small.png
Molecular Formula
Status
Non-live
Molecular Weight
265.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39364164.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperazin-4-ium

2.1.2 InChI

InChI=1S/C15H24N2O2/c1-12(2)19-15-10-13(4-5-14(15)18-3)11-17-8-6-16-7-9-17/h4-5,10,12,16H,6-9,11H2,1-3H3/p+1

2.1.3 InChIKey

ZJVWENXMHXWNSU-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)OC1=C(C=CC(=C1)CN2CC[NH2+]CC2)OC

2.2 Molecular Formula

C15H25N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
265.37 g/mol
Property Name
XLogP3
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
265.191603044 g/mol
Property Name
Monoisotopic Mass
Property Value
265.191603044 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
255
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