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CID 52387903

PubChem CID
52387903
Structure
CID 52387903_small.png
Molecular Formula
Status
Non-live
Molecular Weight
311.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52387903.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[[2-(methylamino)pyridin-1-ium-3-yl]methyl]piperazin-1-yl]-phenylmethanone

2.1.2 InChI

InChI=1S/C18H22N4O/c1-19-17-16(8-5-9-20-17)14-21-10-12-22(13-11-21)18(23)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3,(H,19,20)/p+1

2.1.3 InChIKey

XTIPDRGLUTWNOE-UHFFFAOYSA-O

2.1.4 SMILES

CNC1=C(C=CC=[NH+]1)CN2CCN(CC2)C(=O)C3=CC=CC=C3

2.2 Molecular Formula

C18H23N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
311.4 g/mol
Property Name
XLogP3-AA
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
311.18718637 g/mol
Property Name
Monoisotopic Mass
Property Value
311.18718637 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.7 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
375
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