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CID 28963612

PubChem CID
28963612
Structure
CID 28963612_small.png
Molecular Formula
Status
Non-live
Molecular Weight
280.34 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28963612.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-nitro-4-(4-propylpiperazin-4-ium-1-yl)phenyl]methanol

2.1.2 InChI

InChI=1S/C14H21N3O3/c1-2-5-15-6-8-16(9-7-15)13-4-3-12(11-18)10-14(13)17(19)20/h3-4,10,18H,2,5-9,11H2,1H3/p+1

2.1.3 InChIKey

LTIKJJKWSCFYFI-UHFFFAOYSA-O

2.1.4 SMILES

CCC[NH+]1CCN(CC1)C2=C(C=C(C=C2)CO)[N+](=O)[O-]

2.2 Molecular Formula

C14H22N3O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
280.34 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
280.16611657 g/mol
Property Name
Monoisotopic Mass
Property Value
280.16611657 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
313
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