Mrv1572004191604202D          

 11 10  0  0  0  0            999 V2000
    1.2329    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -1.3850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1960   -0.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    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
  7  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
CHEM015121

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCCCN1C=C[N+](C)=C1

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

> <INCHI_KEY>
FHDQNOXQSTVAIC-UHFFFAOYSA-M

> <FORMULA>
C8H15ClN2

> <MOLECULAR_WEIGHT>
174.67

> <EXACT_MASS>
174.0923762

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.139396235144606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.1459774464717456

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
42.7263

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1)

> <CAS>
79917-90-1

> <SYNONYMS>
1-butyl-3-methyl-1H-imidazol-3-ium chloride; 1-Butyl-3-methylimidazolium chloride

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