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Showing NP-Card for Polixetonium chloride (NP0337075)

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Record Information
Version2.0
Created at2024-09-11 09:09:53 UTC
Updated at2024-09-11 09:09:54 UTC
NP-MRD IDNP0337075
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolixetonium chloride
DescriptionPolixetonium chloride belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Polixetonium chloride is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337075 (Polixetonium chloride)


  Mrv0541 02241216132D          

 17 14  0  0  0  0            999 V2000
   -1.4025    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    0.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    0.7612    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.3611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.4827    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.4025    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  4  11   1  14   1  16  -1  17  -1
M  END
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3D MOL for NP0337075 (Polixetonium chloride)

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3D SDF for NP0337075 (Polixetonium chloride)

  Mrv0541 02241216132D          

 17 14  0  0  0  0            999 V2000
   -1.4025    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    0.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    0.7612    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.3611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.4827    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.4025    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  4  11   1  14   1  16  -1  17  -1
M  END
> <DATABASE_ID>
NP0337075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].[Cl-].C[N+](C)(CCP)CC[N+](C)(C)CCOP

> <INCHI_IDENTIFIER>
InChI=1S/C10H28N2OP2.2ClH/c1-11(2,7-9-13-15)5-6-12(3,4)8-10-14;;/h5-10,14-15H2,1-4H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
MYYHRFFZGSQEIT-UHFFFAOYSA-L

> <FORMULA>
C10H28Cl2N2OP2

> <MOLECULAR_WEIGHT>
325.196

> <EXACT_MASS>
324.105391966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.314608098601468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[dimethyl(2-phosphanylethyl)azaniumyl]ethyl}dimethylazaniumyl)ethyl phosphinite dichloride

> <ALOGPS_LOGP>
-3.74

> <JCHEM_LOGP>
-9.891948382943493

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-4.335355298994392

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
92.29559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite dichloride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337075 (Polixetonium chloride)
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PDB for NP0337075 (Polixetonium chloride)
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  C   UNK     0      -2.618   0.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.965   1.571   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.162   0.822   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -6.509   1.571   0.000  0.00  0.00           P+0
HETATM    5  C   UNK     0      -0.074   0.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.271   1.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.815   1.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.162   0.674   0.000  0.00  0.00           C+0
HETATM    9  P   UNK     0       6.509   1.421   0.000  0.00  0.00           P+0
HETATM   10  C   UNK     0      -2.020   2.768   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.271   1.571   0.000  0.00  0.00           N+1
HETATM   12  C   UNK     0      -0.523   2.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.870  -0.523   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.618   0.674   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       3.366  -0.523   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       5.611  -2.768   0.000  0.00  0.00          Cl-1
HETATM   17 Cl   UNK     0       3.217  -2.618   0.000  0.00  0.00          Cl-1
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   11                                                       
CONECT    6    5   14                                                       
CONECT    7    8   14                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    1    5   10   12                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    6    7   13   15                                             
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   28    0
END

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3D PDB for NP0337075 (Polixetonium chloride)
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SMILES for NP0337075 (Polixetonium chloride)
[Cl-].[Cl-].C[N+](C)(CCP)CC[N+](C)(C)CCOP
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INCHI for NP0337075 (Polixetonium chloride)
InChI=1S/C10H28N2OP2.2ClH/c1-11(2,7-9-13-15)5-6-12(3,4)8-10-14;;/h5-10,14-15H2,1-4H3;2*1H/q+2;;/p-2
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Synonyms
ValueSource
BualtaHMDB
Polixetonium chloride, inn, usanHMDB
Poly[oxyethylene(dimethyliminio)ethylene(dimethyliminio)ethylene dichloride], 8ciHMDB
Chemical FormulaC10H28Cl2N2OP2
Average Mass325.1960 Da
Monoisotopic Mass324.10539 Da
IUPAC Name2-({2-[dimethyl(2-phosphanylethyl)azaniumyl]ethyl}dimethylazaniumyl)ethyl phosphinite dichloride
Traditional Name2-({2-[dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite dichloride
CAS Registry NumberNot Available
SMILES
[Cl-].[Cl-].C[N+](C)(CCP)CC[N+](C)(C)CCOP
InChI Identifier
InChI=1S/C10H28N2OP2.2ClH/c1-11(2,7-9-13-15)5-6-12(3,4)8-10-14;;/h5-10,14-15H2,1-4H3;2*1H/q+2;;/p-2
InChI KeyMYYHRFFZGSQEIT-UHFFFAOYSA-L
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 tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassQuaternary ammonium salts  
Direct ParentTetraalkylammonium salts  
Alternative Parents
Substituents
  • Tetraalkylammonium salt
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic chloride salt
    • 

  • Organic salt
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Amine
    • 

  • 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-3.7ALOGPS
logP-9.9ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity92.3 m³·mol⁻¹ChemAxon
Polarizability28.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040985  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020844  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91973859  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available