23636462
  -OEChem-05072416142D

 39 38  0     0  0  0  0  0  0999 V2000
    7.7613    3.6747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    3.1747    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6274    4.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    6.5758    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    7.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    4.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    5.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    5.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    7.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    7.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    7.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    7.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    4.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513    5.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244    4.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
23636462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
194

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACADBAgSvkBcMEAKgABAnZHAAgC0REqAJQAAYMACASAIAiAAUAAAIAAKAACEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hexyl-3-methyl-imidazol-3-ium;methanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexyl-3-methylimidazol-3-ium;methanesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hexyl-3-methylimidazol-3-ium;methanesulfonate

> <PUBCHEM_IUPAC_NAME>
1-hexyl-3-methylimidazol-3-ium;methanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hexyl-3-methyl-imidazol-3-ium;methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hexyl-3-methyl-imidazol-3-ium;mesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19N2.CH4O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-5(2,3)4/h8-10H,3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GTPZCCOOMJJTBP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
262.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
262.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCN1C=C[N+](=C1)C.CS(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCN1C=C[N+](=C1)C.CS(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
74.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
13  15  8
5  12  8
5  13  8
6  12  8
6  15  8

$$$$