Mrv1572004191602532D          

 23 22  0  0  0  0            999 V2000
   -6.6576    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1311    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <DATABASE_ID>
CHEM010109

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
JBIROUFYLSSYDX-UHFFFAOYSA-M

> <FORMULA>
C21H38ClN

> <MOLECULAR_WEIGHT>
339.99

> <EXACT_MASS>
339.2692779

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07463133016029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(dodecyl)dimethylazanium chloride

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.6327543011949213

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.10976193549863

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
111.1959

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl(dodecyl)dimethylazanium chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride

> <CAS>
139-07-1

> <SYNONYMS>
Benzododecinium; benzyl(dodecyl)dimethylazanium chloride; Benzyldimethyldodecylammonium chloride

$$$$