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CID 6809833

PubChem CID
6809833
Structure
CID 6809833_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
506.5 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6809833.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,29H,26-27H2,1-4H3,(H,33,34)

2.1.3 InChIKey

DLWOTOMWYCRPLK-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(NC(=C(C1=C2C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O

2.2 Molecular Formula

C25H22N4O8

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
506.5 g/mol
Property Name
XLogP3-AA
Property Value
0.5
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
506.14376367 g/mol
Property Name
Monoisotopic Mass
Property Value
506.14376367 g/mol
Property Name
Topological Polar Surface Area
Property Value
193A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1310
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS