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CID 51627510

PubChem CID
51627510
Structure
CID 51627510_small.png
Molecular Formula
Status
Non-live
Molecular Weight
379.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51627510.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2Z)-2-[(4-ethylphenyl)methylidene]-6-hydroxy-7-[(4-methylpiperazin-4-ium-1-yl)methyl]-1-benzofuran-3-one

2.1.2 InChI

InChI=1S/C23H26N2O3/c1-3-16-4-6-17(7-5-16)14-21-22(27)18-8-9-20(26)19(23(18)28-21)15-25-12-10-24(2)11-13-25/h4-9,14,26H,3,10-13,15H2,1-2H3/p+1/b21-14-

2.1.3 InChIKey

NIWMWCONGMGMDY-STZFKDTASA-O

2.1.4 SMILES

CCC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O)CN4CC[NH+](CC4)C

2.2 Molecular Formula

C23H27N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
379.5 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
379.20216773 g/mol
Property Name
Monoisotopic Mass
Property Value
379.20216773 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.2 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
576
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