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Showing NP-Card for (2e)-but-2-enebis(imidamide) (NP0162999)

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Record Information
Version2.0
Created at2022-09-02 21:32:00 UTC
Updated at2022-09-02 21:32:00 UTC
NP-MRD IDNP0162999
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-but-2-enebis(imidamide)
DescriptionVinylenformamidin belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group. (2e)-but-2-enebis(imidamide) is found in Fumaria parviflora. Based on a literature review very few articles have been published on Vinylenformamidin.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0162999 ((2e)-but-2-enebis(imidamide))


  Mrv1652309022223322D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0162999 ((2e)-but-2-enebis(imidamide))

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.7520   -0.8666   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.0445   -0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.2669   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.9171    0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -0.6174   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.1921    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -0.1756    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    0.6890    0.6300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -1.2280   -0.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -1.9853   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.7362   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.0479    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.5347   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    1.1210    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    1.2220    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    0.7936    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  2  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  8 15  1  0
  8 16  1  0
  9 10  1  0
  6 14  1  0
  5 13  1  0
  4 11  1  0
  4 12  1  0
  2  1  1  0
M  END
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3D SDF for NP0162999 ((2e)-but-2-enebis(imidamide))


  Mrv1652309022223322D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)\C=C\C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N4/c5-3(6)1-2-4(7)8/h1-2H,(H3,5,6)(H3,7,8)/b2-1+

> <INCHI_KEY>
LROSJDIFFSJKOO-OWOJBTEDSA-N

> <FORMULA>
C4H8N4

> <MOLECULAR_WEIGHT>
112.136

> <EXACT_MASS>
112.074896274

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.316791002902367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enebis(imidamide)

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-1.5151431986666664

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.091509402430631

> <JCHEM_POLAR_SURFACE_AREA>
99.74

> <JCHEM_REFRACTIVITY>
53.439600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-but-2-enebis(imidamide)

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0162999 ((2e)-but-2-enebis(imidamide))

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PDB for NP0162999 ((2e)-but-2-enebis(imidamide))
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0162999 ((2e)-but-2-enebis(imidamide))
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SMILES for NP0162999 ((2e)-but-2-enebis(imidamide))
NC(=N)\C=C\C(N)=N
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INCHI for NP0162999 ((2e)-but-2-enebis(imidamide))
InChI=1S/C4H8N4/c5-3(6)1-2-4(7)8/h1-2H,(H3,5,6)(H3,7,8)/b2-1+
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SynonymsNot Available
Chemical FormulaC4H8N4
Average Mass112.1360 Da
Monoisotopic Mass112.07490 Da
IUPAC Name(2E)-but-2-enebis(imidamide)
Traditional Name(2E)-but-2-enebis(imidamide)
CAS Registry NumberNot Available
SMILES
NC(=N)\C=C\C(N)=N
InChI Identifier
InChI=1S/C4H8N4/c5-3(6)1-2-4(7)8/h1-2H,(H3,5,6)(H3,7,8)/b2-1+
InChI KeyLROSJDIFFSJKOO-OWOJBTEDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fumaria parvifloraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxamidines. These are carboxylic acid derivatives containing the amidine group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmidines  
Direct ParentCarboxamidines  
Alternative Parents
Substituents
  • Carboximidamide
    • 

  • Carboxylic acid amidine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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-1.5ALOGPS
logP-1.5ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)12.09ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.74 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.44 m³·mol⁻¹ChemAxon
Polarizability11.32 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID29332236  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129631635  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]