Mrv1572004221605592D          

 15 14  0  0  0  0            999 V2000
   -4.2475   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.2564    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
CHEM019662

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCCCCCCCN1C=C[N+](C)=C1

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

> <INCHI_KEY>
OXFBEEDAZHXDHB-UHFFFAOYSA-M

> <FORMULA>
C12H23ClN2

> <MOLECULAR_WEIGHT>
230.78

> <EXACT_MASS>
230.1549764

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.528139968523778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-octyl-1H-imidazol-3-ium chloride

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.36770278647174603

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
61.13030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octyl-3-methylimidazolium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Methyl-3-octylimidazolium chloride

> <CAS>
64697-40-1

$$$$