Mrv1572004191603392D          

 15 14  0  0  0  0            999 V2000
   -0.9696    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.7955    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5309    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
> <DATABASE_ID>
CHEM012818

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N.ClH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
HTZCNXWZYVXIMZ-UHFFFAOYSA-M

> <FORMULA>
C13H22ClN

> <MOLECULAR_WEIGHT>
227.78

> <EXACT_MASS>
227.1440774

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
23.914550608916294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyltriethylazanium chloride

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.1772701694717458

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
74.76010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyltriethylazanium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzyltriethylammonium chloride

> <CAS>
56-37-1

> <SYNONYMS>
benzyltriethylazanium chloride

$$$$