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CID 66731341

PubChem CID
66731341
Structure
CID 66731341_small.png
Molecular Formula
Status
Non-live
Molecular Weight
761.9 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 66731341.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;hexadecanoic acid

2.1.2 InChI

InChI=1S/C22H30Cl2N10.C16H32O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2-15H2,1H3,(H,17,18)

2.1.3 InChIKey

BQHMNVHVAYMMKZ-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCCCCCCCCCCC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl

2.2 Molecular Formula

C38H62Cl2N10O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
761.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
7
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
27
Property Name
Exact Mass
Property Value
760.4434266 g/mol
Property Name
Monoisotopic Mass
Property Value
760.4434266 g/mol
Property Name
Topological Polar Surface Area
Property Value
215 A^2
Property Name
Heavy Atom Count
Property Value
52
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
826
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
2
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS