11309913
  -OEChem-05052402122D

 21 19  0     0  0  0  0  0  0999 V2000
    5.1691    1.0368    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.1691    3.5368    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.7704    0.5016    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5016    4.5720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2704    2.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    2.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    3.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    4.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    0.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    5.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    4.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  4   1  -1   2  -1   3   1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
11309913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAGAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACAjBAAQBAALAAACgAARHZAAAAAEgAgABAIAIAAgAAAAAQQAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-imidazol-1-ium-4-yl)ethylazanium;dichloride

> <PUBCHEM_IUPAC_NAME>
2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
PPZMYIBUHIPZOS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
183.0330028

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11Cl2N3

> <PUBCHEM_MOLECULAR_WEIGHT>
184.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(N=C[NH2+]1)CC[NH3+].[Cl-].[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(N=C[NH2+]1)CC[NH3+].[Cl-].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
56.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.0330028

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$