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Showing NP-Card for Potassium ferrocyanide (NP0338213)

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Record Information
Version2.0
Created at2024-09-11 14:22:51 UTC
Updated at2024-09-11 14:22:52 UTC
NP-MRD IDNP0338213
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium ferrocyanide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338213 (Potassium ferrocyanide)


  Mrv0541 02241220082D          

 17 12  0  0  0  0            999 V2000
   -3.5055   -2.4863    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    3.1384    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.5055    0.0404    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007   -3.1384    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -1.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -0.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -0.1226    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  3  0  0  0  0
  5 13  1  0  0  0  0
  7  8  3  0  0  0  0
  7 13  1  0  0  0  0
  9 10  3  0  0  0  0
  9 13  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  3  0  0  0  0
M  CHG  4   1   1   2   1   3   1   4   1
M  END
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3D MOL for NP0338213 (Potassium ferrocyanide)

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3D SDF for NP0338213 (Potassium ferrocyanide)

  Mrv0541 02241220082D          

 17 12  0  0  0  0            999 V2000
   -3.5055   -2.4863    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    3.1384    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.5055    0.0404    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007   -3.1384    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -1.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -0.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678   -0.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -0.1226    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  3  0  0  0  0
  5 13  1  0  0  0  0
  7  8  3  0  0  0  0
  7 13  1  0  0  0  0
  9 10  3  0  0  0  0
  9 13  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  3  0  0  0  0
M  CHG  4   1   1   2   1   3   1   4   1
M  END
> <DATABASE_ID>
NP0338213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[K+].[K+].[K+].[K+].N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;;4*+1

> <INCHI_KEY>
GDZKPHDTRQJRIE-UHFFFAOYSA-N

> <FORMULA>
C6FeK4N6

> <MOLECULAR_WEIGHT>
368.343

> <EXACT_MASS>
367.808213607

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.917644903430478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrapotassium ironhexacarbonitrile

> <JCHEM_LOGP>
-0.2594000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
142.73999999999998

> <JCHEM_REFRACTIVITY>
39.9336

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrapotassium prussian blue

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338213 (Potassium ferrocyanide)
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PDB for NP0338213 (Potassium ferrocyanide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  K   UNK     0      -6.544  -4.641   0.000  0.00  0.00           K+1
HETATM    2  K   UNK     0       4.108   5.858   0.000  0.00  0.00           K+1
HETATM    3  K   UNK     0       6.544   0.075   0.000  0.00  0.00           K+1
HETATM    4  K   UNK     0       4.108  -5.858   0.000  0.00  0.00           K+1
HETATM    5  C   UNK     0      -0.152   1.597   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.761   2.663   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.456  -2.053   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.607  -2.815   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.520  -1.141   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.739  -0.532   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -2.740  -0.988   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.522  -1.445   0.000  0.00  0.00           C+0
HETATM   13 Fe   UNK     0      -0.152  -0.229   0.000  0.00  0.00          Fe+0
HETATM   14  C   UNK     0      -1.674   0.532   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.434   1.597   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.520   0.684   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.673   2.055   0.000  0.00  0.00           N+0
CONECT    5    6   13                                                       
CONECT    6    5                                                            
CONECT    7    8   13                                                       
CONECT    8    7                                                            
CONECT    9   10   13                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13    5    7    9   12                                             
CONECT   13   14   16                                   
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   24    0
END

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3D PDB for NP0338213 (Potassium ferrocyanide)
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SMILES for NP0338213 (Potassium ferrocyanide)
[K+].[K+].[K+].[K+].N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
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INCHI for NP0338213 (Potassium ferrocyanide)
InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;;4*+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6FeK4N6
Average Mass368.3430 Da
Monoisotopic Mass367.80821 Da
IUPAC Nametetrapotassium ironhexacarbonitrile
Traditional Nametetrapotassium prussian blue
CAS Registry NumberNot Available
SMILES
[K+].[K+].[K+].[K+].N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
InChI Identifier
InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;;4*+1
InChI KeyGDZKPHDTRQJRIE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.
KingdomOrganic compounds  
Super ClassOrganic salts  
ClassOrganic metal salts  
Sub ClassOrganic alkali metal salts  
Direct ParentOrganic alkali metal salts  
Alternative Parents
Substituents
  • Organic alkali metal salt
    • 

  • Transition metal cyanide salt
    • 

  • Organic transition metal salt
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic potassium salt
    • 

  • Organonitrogen compound
    • 

  • Organometallic compound
    • 

  • Organic transition metal moeity
    • 

  • Organic cation
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area142.74 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.93 m³·mol⁻¹ChemAxon
Polarizability16.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014739  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium ferrocyanide  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available