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Showing NP-Card for 1,3-dimethylimidazol-1-ium-4-carboxylate (NP0163352)

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Record Information
Version2.0
Created at2022-09-02 21:57:33 UTC
Updated at2022-09-02 21:57:33 UTC
NP-MRD IDNP0163352
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3-dimethylimidazol-1-ium-4-carboxylate
DescriptionNorzooanemonin belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group. Norzooanemonin is a weakly acidic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)


  Mrv1533004161514262D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
Download

3D MOL for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.7787   -1.5774    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -0.6230    0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.9264    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    0.1817   -0.0403 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8467    0.2621   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.1949   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.7059   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.4956   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    2.7220   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    0.8287   -0.1052 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4193   -2.5205    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -1.7951   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -1.1655    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -1.9185    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    1.3090   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.0676    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.4839   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    2.2428   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  CHG  2   4   1  10  -1
M  END
Download

3D SDF for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)


  Mrv1533004161514262D          

 10 10  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
> <DATABASE_ID>
NP0163352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=[N+](C)C=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c1-7-3-5(6(9)10)8(2)4-7/h3-4H,1-2H3

> <INCHI_KEY>
DRNBMZDLYPBIHO-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.142

> <EXACT_MASS>
140.058577506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.744848202954913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethyl-1H-imidazol-3-ium-5-carboxylate

> <ALOGPS_LOGP>
-3.32

> <JCHEM_LOGP>
-3.8922924294717456

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5090844174390097

> <JCHEM_POLAR_SURFACE_AREA>
48.94

> <JCHEM_REFRACTIVITY>
46.8235

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethylimidazol-1-ium-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)

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PDB for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O-1
HETATM    8  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)
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SMILES for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)
CN1C=[N+](C)C=C1C([O-])=O
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INCHI for NP0163352 (1,3-dimethylimidazol-1-ium-4-carboxylate)
InChI=1S/C6H8N2O2/c1-7-3-5(6(9)10)8(2)4-7/h3-4H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H8N2O2
Average Mass140.1420 Da
Monoisotopic Mass140.05858 Da
IUPAC Name1,3-dimethyl-1H-imidazol-3-ium-5-carboxylate
Traditional Name1,3-dimethylimidazol-1-ium-4-carboxylate
CAS Registry NumberNot Available
SMILES
CN1C=[N+](C)C=C1C([O-])=O
InChI Identifier
InChI=1S/C6H8N2O2/c1-7-3-5(6(9)10)8(2)4-7/h3-4H,1-2H3
InChI KeyDRNBMZDLYPBIHO-UHFFFAOYSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassImidazoles  
Direct ParentCarbonylimidazoles  
Alternative Parents
Substituents
  • Imidazole-4-carbonyl group
    • 

  • N-substituted imidazole
    • 

  • Vinylogous amide
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organic zwitterion
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic salt
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-3.3ALOGPS
logP-3.9ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.94 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.82 m³·mol⁻¹ChemAxon
Polarizability13.74 ųChemAxon
Number of Rings1ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound479951  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]