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CID 9577793

PubChem CID
9577793
Structure
CID 9577793_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
675.9 g/mol
Dates
  • Create:
    2006-10-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 9577793.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(7Z)-7-[(4-decoxyphenyl)hydrazinylidene]-3,6-bis(ethylsulfamoyl)-8-oxonaphthalen-1-yl]acetamide

2.1.2 InChI

InChI=1S/C32H45N5O7S2/c1-5-8-9-10-11-12-13-14-19-44-26-17-15-25(16-18-26)36-37-31-29(46(42,43)34-7-3)21-24-20-27(45(40,41)33-6-2)22-28(35-23(4)38)30(24)32(31)39/h15-18,20-22,33-34,36H,5-14,19H2,1-4H3,(H,35,38)/b37-31+

2.1.3 InChIKey

YZRAWFOEEYOPMT-USLOJTSYSA-N

2.1.4 SMILES

CCCCCCCCCCOC1=CC=C(C=C1)N/N=C/2\C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)NCC)NC(=O)C)S(=O)(=O)NCC

2.2 Molecular Formula

C32H45N5O7S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
675.9 g/mol
Property Name
XLogP3-AA
Property Value
6.7
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Property Name
Rotatable Bond Count
Property Value
19
Property Name
Exact Mass
Property Value
675.27604114 g/mol
Property Name
Monoisotopic Mass
Property Value
675.27604114 g/mol
Property Name
Topological Polar Surface Area
Property Value
189 A^2
Property Name
Heavy Atom Count
Property Value
46
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1270
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