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CID 52418726

PubChem CID
52418726
Structure
CID 52418726_small.png
Molecular Formula
Status
Non-live
Molecular Weight
364.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52418726.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-methylpiperazin-4-ium-1-yl)-2-(4-propoxyphenyl)quinazolin-3-ium

2.1.2 InChI

InChI=1S/C22H26N4O/c1-3-16-27-18-10-8-17(9-11-18)21-23-20-7-5-4-6-19(20)22(24-21)26-14-12-25(2)13-15-26/h4-11H,3,12-16H2,1-2H3/p+2

2.1.3 InChIKey

QOXRKGCSOOOUCE-UHFFFAOYSA-P

2.1.4 SMILES

CCCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=[NH+]2)N4CC[NH+](CC4)C

2.2 Molecular Formula

C22H28N4O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.5 g/mol
Property Name
XLogP3-AA
Property Value
4.5
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
5
Property Name
Exact Mass
Property Value
364.22631153 g/mol
Property Name
Monoisotopic Mass
Property Value
364.22631153 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.9 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
446
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