23709221
  -OEChem-04162417502D

 77 75  0     0  0  0  0  0  0999 V2000
   11.7953    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    5.1200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7953    4.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   10.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   10.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   10.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   10.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   10.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    8.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    9.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    9.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    9.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    9.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    9.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    9.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    8.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 22  1  0  0  0  0
  6 31  1  0  0  0  0
  6 75  1  0  0  0  0
  7 32  1  0  0  0  0
  7 76  1  0  0  0  0
  8 33  1  0  0  0  0
  8 77  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 31  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 32  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23709221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQACAAADADh2AYyAYMAAgKAAiBCAHBCAEAgAAAIiBgIAIgKMCKAERCAIAAggACYiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-laurylbesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S.C6H15NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;8-4-1-7(2-5-9)3-6-10;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);8-10H,1-6H2;/q;;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
HNLGIVUOXZXQAC-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
497.27870358

> <PUBCHEM_MOLECULAR_FORMULA>
C24H44NNaO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
497.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C(CO)N(CCO)CCO.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C(CO)N(CCO)CCO.[Na+]

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.27870358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$