Mrv1572004221603272D          

 12 11  0  0  0  0            999 V2000
   -1.1042    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3964    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_ID>
CHEM016989

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].C[N+](C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
KXHPPCXNWTUNSB-UHFFFAOYSA-M

> <FORMULA>
C10H16ClN

> <MOLECULAR_WEIGHT>
185.7

> <EXACT_MASS>
185.0971272

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.24968550410463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyltrimethylazanium chloride

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.2476940334717455

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.822325637531158

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
60.5143

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyltrimethylazanium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzyltrimethylammonium chloride

> <CAS>
56-93-9

> <SYNONYMS>
benzyltrimethylammonium; benzyltrimethylazanium chloride

$$$$