An official website of the United States government

CID 29072081

PubChem CID
29072081
Structure
CID 29072081_small.png
Molecular Formula
Status
Non-live
Molecular Weight
485.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29072081.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

2.1.2 InChI

InChI=1S/C26H32N2O7/c1-16-11-19(30)18(15-28-7-5-27(6-8-28)9-10-29)25-23(16)24(31)20(35-25)12-17-13-21(32-2)26(34-4)22(14-17)33-3/h11-14,29-30H,5-10,15H2,1-4H3/p+1/b20-12-

2.1.3 InChIKey

CKILOHRSJBFIEZ-NDENLUEZSA-O

2.1.4 SMILES

CC1=CC(=C(C2=C1C(=O)/C(=C/C3=CC(=C(C(=C3)OC)OC)OC)/O2)C[NH+]4CCN(CC4)CCO)O

2.2 Molecular Formula

C26H33N2O7+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
485.5 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
485.22877640 g/mol
Property Name
Monoisotopic Mass
Property Value
485.22877640 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
727
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
1
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