12686
  -OEChem-05102422052D

 54 51  0     0  0  0  0  0  0999 V2000
    6.2637    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.2637    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.5273    4.4030    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6613    2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.9030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0632    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    4.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9662    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
M  CHG  4   1  -1   2   1   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
12686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MCAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCCAMAAAAIAACQCAAAAAAAAAAAAACIAAACAAIAgCAEAAAAAACQAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[dodecyl(dimethyl)ammonio]acetate;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[dodecyl(dimethyl)ammonio]acetate;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride

> <PUBCHEM_IUPAC_NAME>
sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[dodecyl(dimethyl)azaniumyl]ethanoate;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[lauryl(dimethyl)ammonio]acetate;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H33NO2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;;/h4-15H2,1-3H3;1H;/q;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DNZYZBVDWVPWLM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
329.2097513

> <PUBCHEM_MOLECULAR_FORMULA>
C16H33ClNNaO2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.2097513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$