Mrv1572004251602322D          

 30 27  0  0  0  0            999 V2000
   -7.3134    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5989   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.2534    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8870    2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    1.6823    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9793   -2.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -1.9094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8068   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.6823    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.2449    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.5113    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  2  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
M  CHG  6  22   1  24  -1  26  -1  28   1  29   1  30  -1
M  END
> <DATABASE_ID>
CHEM021089

> <DATABASE_NAME>
chemdb

> <SMILES>
[OH-].[Na+].[Na+].CCCCCCCCCCCC1=NCC[N+]1(CCOCC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36N2O5.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-18-21-12-13-22(18,16-19(23)24)14-15-27-17-20(25)26;;;/h2-17H2,1H3,(H-,23,24,25,26);;;1H2/q;2*+1;/p-2

> <INCHI_KEY>
ZPRZNBBBOYYGJI-UHFFFAOYSA-L

> <FORMULA>
C20H36N2Na2O6

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.23687545

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
43.683305335168214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 1-[2-(carboxylatomethoxy)ethyl]-1-(carboxylatomethyl)-2-undecyl-4,5-dihydro-1H-imidazol-1-ium hydroxide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
-0.5317773348050796

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.544553601047918

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.133914283081226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3713743422876457

> <JCHEM_POLAR_SURFACE_AREA>
101.85000000000001

> <JCHEM_REFRACTIVITY>
136.4785

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 1-[2-(carboxylatomethoxy)ethyl]-1-(carboxylatomethyl)-2-undecyl-4,5-dihydroimidazol-1-ium hydroxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lauroamphocarboxyglycinate

$$$$