Mrv1572004251602322D          

 24 23  0  0  0  0            999 V2000
   -1.5778    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    7.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4562    7.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    8.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    8.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5424    6.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601    8.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    9.5219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2101   10.2364    0.0000 Na  0  3  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
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
M  CHG  3  20   1  23  -1  24   1
M  END
> <DATABASE_ID>
CHEM021088

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34N2O3.Na/c1-2-3-4-5-6-7-8-9-10-11-17-19-12-13-20(17,14-15-21)16-18(22)23;/h21H,2-16H2,1H3;/q;+1

> <INCHI_KEY>
HFQBFCSVHWJVNK-UHFFFAOYSA-N

> <FORMULA>
C18H34N2NaO3

> <MOLECULAR_WEIGHT>
349.47

> <EXACT_MASS>
349.24616366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1157175667111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 1-(carboxylatomethyl)-1-(2-hydroxyethyl)-2-undecyl-4,5-dihydro-1H-imidazol-1-ium

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
-0.6528871468050786

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.949734793697804

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.320492771007068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3705110499042115

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
114.8056

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 1-(carboxylatomethyl)-1-(2-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lauroamphoacetate

$$$$