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CID 42036829

PubChem CID
42036829
Structure
CID 42036829_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42036829.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-N-(4-piperazin-4-ium-1-ylphenyl)benzamide

2.1.2 InChI

InChI=1S/C18H21N3O2/c1-23-17-5-3-2-4-16(17)18(22)20-14-6-8-15(9-7-14)21-12-10-19-11-13-21/h2-9,19H,10-13H2,1H3,(H,20,22)/p+1

2.1.3 InChIKey

QNXFEQHRWOOMIN-UHFFFAOYSA-O

2.1.4 SMILES

COC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)N3CC[NH2+]CC3

2.2 Molecular Formula

C18H22N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.4 g/mol
Property Name
XLogP3
Property Value
3
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
312.17120195 g/mol
Property Name
Monoisotopic Mass
Property Value
312.17120195 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.2 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
376
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