2734224
  -OEChem-05102408342D

 37 37  0     0  0  0  0  0  0999 V2000
    5.4641    1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.3649    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2734224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAACADBAgQvkBcMEACgABAnZAAAgC0REqAJQAAYMACASAIAiAAUAAAIAAKAACEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-3-octyl-imidazol-1-ium

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-octylimidazol-1-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-3-octylimidazol-1-ium

> <PUBCHEM_IUPAC_NAME>
1-methyl-3-octylimidazol-1-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3-octyl-imidazol-1-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-3-octyl-imidazol-1-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
WXMVWUBWIHZLMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
195.186123742

> <PUBCHEM_MOLECULAR_FORMULA>
C12H23N2+

> <PUBCHEM_MOLECULAR_WEIGHT>
195.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C=C[N+](=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1C=C[N+](=C1)C

> <PUBCHEM_CACTVS_TPSA>
8.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.186123742

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  11  8
11  13  8
2  10  8
2  13  8

$$$$