Mrv1572004221603302D          

 29 28  0  0  0  0            999 V2000
   -8.9819    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2674   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5530    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0936    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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  CHG  2  28   1  29  -1
M  END
> <DATABASE_ID>
CHEM017066

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
SFVFIFLLYFPGHH-UHFFFAOYSA-M

> <FORMULA>
C27H50ClN

> <MOLECULAR_WEIGHT>
424.15

> <EXACT_MASS>
423.3631783

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.91135255082618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyldimethyloctadecylazanium chloride

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.300166291194921

> <ALOGPS_LOGS>
-8.12

> <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>
138.8019

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyldimethyloctadecylazanium chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N-Dimethyl-N-octadecylbenzenemethanaminium chloride

> <CAS>
122-19-0

> <SYNONYMS>
Benzyldimethyl(octadecyl)ammonium; benzyldimethyloctadecylazanium chloride

$$$$