2734162
  -OEChem-04182407582D

 25 25  0     0  0  0  0  0  0999 V2000
    3.7320    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.8649    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2734162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
93.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAACADBAgQvkBcMEACgABAnZAAAgC0REqAJQAAYMACASAAAiAAUAAAIAAKAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-3-methylimidazol-3-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-butyl-3-methylimidazol-3-ium

> <PUBCHEM_IUPAC_NAME>
1-butyl-3-methylimidazol-3-ium

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
IQQRAVYLUAZUGX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
139.123523487

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15N2+

> <PUBCHEM_MOLECULAR_WEIGHT>
139.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C=C[N+](=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C=C[N+](=C1)C

> <PUBCHEM_CACTVS_TPSA>
8.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.123523487

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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  6  8
1  7  8
2  6  8
2  8  8
7  8  8

$$$$