Mrv1572004221606012D          

 12 11  0  0  0  0            999 V2000
    1.3827    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -1.3536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0462   -0.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
CHEM019715

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].CCCCN1C=C[N+](C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N2.BrH/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
USOIOQCOUFEVEB-UHFFFAOYSA-M

> <FORMULA>
C9H17BrN2

> <MOLECULAR_WEIGHT>
233.153

> <EXACT_MASS>
232.057512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.064979035983363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl-2,3-dimethyl-1H-imidazol-3-ium bromide

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-2.5068162581384117

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
57.9327

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-1,2-dimethylimidazol-1-ium bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Butyl-2,3-dimethylimidazolium bromide

> <CAS>
475575-45-2

$$$$