11339599
  -OEChem-05092404422D

 52 51  0     0  0  0  0  0  0999 V2000
    1.0000    1.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5620    6.0415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940    7.0415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    5.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280    7.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    5.5415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0620    6.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0620    5.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    6.8488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7320    5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    8.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    9.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   10.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    5.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    6.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    5.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   11.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   12.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    6.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    7.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    8.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    9.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    8.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    8.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    9.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    5.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    7.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    5.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   10.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   11.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   12.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   12.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   11.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  CHG  2   9  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
11339599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOYBgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHQQACAAACADFQhSvkBcMEIKgABAnZHBAgC0REqAJQAAYMACASAIAiAAUAAAIAAKAACEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-hexyl-1-imidazol-3-iumyl)-1-butanesulfonic acid;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_NAME>
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;tris(fluoranyl)methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;triflate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24N2O3S.CHF3O3S/c1-2-3-4-5-8-14-10-11-15(13-14)9-6-7-12-19(16,17)18;2-1(3,4)8(5,6)7/h10-11,13H,2-9,12H2,1H3;(H,5,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
BYCULWDVCBTENJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
438.11061335

> <PUBCHEM_MOLECULAR_FORMULA>
C14H25F3N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC[N+]1=CN(C=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[N+]1=CN(C=C1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.11061335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  8
12  22  8
13  21  8
13  23  8
22  23  8

$$$$