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CID 40947373

PubChem CID
40947373
Structure
CID 40947373_small.png
Molecular Formula
Status
Non-live
Molecular Weight
338.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40947373.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7,7-dimethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-6,8-dihydroquinazolin-5-one

2.1.2 InChI

InChI=1S/C19H23N5O/c1-19(2)11-15-14(16(25)12-19)13-21-18(22-15)24-9-7-23(8-10-24)17-5-3-4-6-20-17/h3-6,13H,7-12H2,1-2H3/p+1

2.1.3 InChIKey

BYUVCCNJQVFFBF-UHFFFAOYSA-O

2.1.4 SMILES

CC1(CC2=NC(=NC=C2C(=O)C1)N3CCN(CC3)C4=CC=CC=[NH+]4)C

2.2 Molecular Formula

C19H24N5O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
338.4 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
338.19808541 g/mol
Property Name
Monoisotopic Mass
Property Value
338.19808541 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
488
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