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CID 25794181

PubChem CID
25794181
Structure
CID 25794181_small.png
Molecular Formula
Status
Non-live
Molecular Weight
277.40 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25794181.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-methoxyphenyl)-4-piperidin-1-ium-4-ylpiperazin-4-ium

2.1.2 InChI

InChI=1S/C16H25N3O/c1-20-16-4-2-14(3-5-16)18-10-12-19(13-11-18)15-6-8-17-9-7-15/h2-5,15,17H,6-13H2,1H3/p+2

2.1.3 InChIKey

OXNSCRNFYBZISX-UHFFFAOYSA-P

2.1.4 SMILES

COC1=CC=C(C=C1)N2CC[NH+](CC2)C3CC[NH2+]CC3

2.2 Molecular Formula

C16H27N3O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.40 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
277.215412493 g/mol
Property Name
Monoisotopic Mass
Property Value
277.215412493 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
277
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