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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-22 15:58:26 UTC

Update Date

2019-07-23 07:13:17 UTC

HMDB ID

HMDB0059959

Secondary Accession Numbers

HMDB59959

Metabolite Identification

Common Name

2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite

Description

2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. 2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing a N,N,N-trimethylethanolammonium cation.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0059959
     RDKit          3D
2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphi...
 43 42  0  0  0  0  0  0  0  0999 V2000
   -0.7734    2.2328   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    1.0254   -0.2229 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3907    1.2828   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    0.8283    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    0.4869    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -1.0977   -0.1185 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.1132   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.0429    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -1.2532   -0.3150 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6796   -1.2008   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.4231   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.4273    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.0968    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.2517    1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.3180    1.6313 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    3.1281   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.2369    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.3568   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.3552   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    1.8375   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    1.9555   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.0093    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    1.7193    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.3886    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    1.2438    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -2.1655    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.9901   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -1.0138   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.2232   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.1023    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.8584   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -1.7269   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7184   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.1408   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -3.3437    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -2.3323    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.6105   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.9642    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.0246   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.5037    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.4358   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.9063    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    2.1538    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
M  CHG  2   2   1   9   1
M  END


  Mrv0541 03221309002D          

 15 14  0  0  0  0            999 V2000
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   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
    5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
M  CHG  2  11   1  12   1
M  END
> <DATABASE_ID>
HMDB0059959

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
HTIABFAGQUDNHZ-UHFFFAOYSA-N

> <FORMULA>
C10H28N2OP2

> <MOLECULAR_WEIGHT>
254.2896

> <EXACT_MASS>
254.167686552

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.247934830500363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-9.891948382943493

> <ALOGPS_LOGS>
-4.15

> <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>
92.29560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059959
     RDKit          3D
2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphi...
 43 42  0  0  0  0  0  0  0  0999 V2000
   -0.7734    2.2328   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    1.0254   -0.2229 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3907    1.2828   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    0.8283    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    0.4869    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -1.0977   -0.1185 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.1132   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.0429    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -1.2532   -0.3150 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6796   -1.2008   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.4231   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.4273    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.0968    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.2517    1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.3180    1.6313 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    3.1281   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.2369    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.3568   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.3552   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    1.8375   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    1.9555   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.0093    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    1.7193    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.3886    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    1.2438    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -2.1655    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.9901   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -1.0138   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.2232   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.1023    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.8584   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -1.7269   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7184   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.1408   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -3.3437    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -2.3323    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.6105   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.9642    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.0246   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.5037    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.4358   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.9063    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    2.1538    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
M  CHG  2   2   1   9   1
M  END

HEADER    PROTEIN                                 22-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-13         0                                  
HETATM    1  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.366  -6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.620  -2.667   0.000  0.00  0.00           N+1
HETATM   12  N   UNK     0       7.700  -5.335   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      10.780  -8.002   0.000  0.00  0.00           P+0
HETATM   15  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    1    2    5    7                                             
CONECT   12    3    4    6    8                                             
CONECT   13    9   15                                                       
CONECT   14   10                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0059959
HETATM    1  C1  UNL     1      -0.773   2.233  -0.031  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.577   1.025  -0.223  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -2.391   1.283  -1.396  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.306   0.828   0.983  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.751   0.487   0.837  1.00  0.00           C  
HETATM    6  P1  UNL     1      -3.915  -1.098  -0.118  1.00  0.00           P  
HETATM    7  C5  UNL     1      -0.742  -0.113  -0.541  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.616  -0.043   0.097  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.335  -1.253  -0.315  1.00  0.00           N1+
HETATM   10  C7  UNL     1       1.680  -1.201  -1.718  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.520  -2.423  -0.079  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.561  -1.427   0.433  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.240  -0.097   0.680  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.422  -0.252   1.399  1.00  0.00           O  
HETATM   15  P2  UNL     1       5.122   1.318   1.631  1.00  0.00           P  
HETATM   16  H1  UNL     1      -1.424   3.128  -0.082  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.274   2.237   0.958  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.018   2.357  -0.833  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.646   0.355  -1.957  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.713   1.838  -2.114  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.229   1.955  -1.225  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.783   0.009   1.553  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.260   1.719   1.677  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.238   0.389   1.851  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.344   1.244   0.316  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.235  -2.166   0.809  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.908  -0.990  -1.175  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.247  -1.014  -0.137  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.651  -0.223  -1.619  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.513  -0.102   1.200  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.178   0.858  -0.137  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.934  -1.727  -2.361  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.647  -1.718  -1.898  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.842  -0.141  -2.063  1.00  0.00           H  
HETATM   35  H20 UNL     1       1.133  -3.344   0.016  1.00  0.00           H  
HETATM   36  H21 UNL     1      -0.067  -2.332   0.876  1.00  0.00           H  
HETATM   37  H22 UNL     1      -0.219  -2.610  -0.882  1.00  0.00           H  
HETATM   38  H23 UNL     1       2.375  -1.964   1.362  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.253  -2.025  -0.213  1.00  0.00           H  
HETATM   40  H25 UNL     1       2.547   0.504   1.332  1.00  0.00           H  
HETATM   41  H26 UNL     1       3.474   0.436  -0.242  1.00  0.00           H  
HETATM   42  H27 UNL     1       4.593   1.906   2.836  1.00  0.00           H  
HETATM   43  H28 UNL     1       4.730   2.154   0.510  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    7
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   11   12
CONECT   10   32   33   34
CONECT   11   35   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15
CONECT   15   42   43
END

HMDB0059959
     RDKit          3D
2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphi...
 43 42  0  0  0  0  0  0  0  0999 V2000
   -0.7734    2.2328   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    1.0254   -0.2229 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3907    1.2828   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    0.8283    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    0.4869    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -1.0977   -0.1185 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -0.1132   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.0429    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -1.2532   -0.3150 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6796   -1.2008   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -2.4231   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -1.4273    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -0.0968    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216   -0.2517    1.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.3180    1.6313 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    3.1281   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.2369    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.3568   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.3552   -1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    1.8375   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293    1.9555   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.0093    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    1.7193    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.3886    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    1.2438    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -2.1655    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -0.9901   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -1.0138   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.2232   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -0.1023    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.8584   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -1.7269   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.7184   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.1408   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -3.3437    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -2.3323    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.6105   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.9642    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.0246   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    0.5037    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.4358   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.9063    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    2.1538    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
M  CHG  2   2   1   9   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₂₈N₂OP₂

Average Molecular Weight

254.2896

Monoisotopic Molecular Weight

254.167686552

IUPAC Name

2-({2-[dimethyl(2-phosphanylethyl)azaniumyl]ethyl}dimethylazaniumyl)ethyl phosphinite

Traditional Name

2-({2-[dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite

CAS Registry Number

Not Available

SMILES

C[N+](C)(CCP)CC[N+](C)(C)CCOP

InChI Identifier

InChI=1S/C10H28N2OP2/c1-11(2,7-9-13-15)5-6-12(3,4)8-10-14/h5-10,14-15H2,1-4H3/q+2

InChI Key

HTIABFAGQUDNHZ-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Tetraalkylammonium salts

Alternative Parents

Substituents

Tetraalkylammonium salt
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organophosphorus compound
Organooxygen compound
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-9.9	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	28.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	143.333	30932474
DeepCCS	[M-H]-	140.934	30932474
DeepCCS	[M-2H]-	175.105	30932474
DeepCCS	[M+Na]+	149.439	30932474
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	153.7	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	196.9	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	198.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite	C[N+](C)(CCP)CC[N+](C)(C)CCOP	1953.4	Standard polar	33892256
2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite	C[N+](C)(CCP)CC[N+](C)(C)CCOP	1222.0	Standard non polar	33892256
2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite	C[N+](C)(CCP)CC[N+](C)(C)CCOP	1850.3	Semi standard non polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91973860

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite (HMDB0059959)

MOL for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

3D MOL for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

3D SDF for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

3D-SDF for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

PDB for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

3D PDB for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

SMILES for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

INCHI for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

Structure for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

3D Structure for HMDB0059959 (2-({2-[Dimethyl(2-phosphanylethyl)ammonio]ethyl}dimethylammonio)ethyl phosphinite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

NMR Spectra