Mrv1652307282022162D          

  8  6  0  0  0  0            999 V2000
   -1.2964    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -0.5103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9482    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
CHEM004325

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].C[N+](C)(C)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
UHZZMRAGKVHANO-UHFFFAOYSA-M

> <FORMULA>
C5H13Cl2N

> <MOLECULAR_WEIGHT>
158.07

> <EXACT_MASS>
157.0425048

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.76623842163445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-chloroethyl)trimethylazanium chloride

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-3.307677306805079

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-chloroethyl)trimethylazanium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Chlormequat chloride

> <CAS>
999-81-5

$$$$