Mrv1652306031605572D          

 24 24  0  0  0  0            999 V2000
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  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
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 22  6  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
CHEM042549

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N/c1-5-7-8-9-10-11-12-13-14-15-20-24(3,4)21-23-18-16-22(6-2)17-19-23/h16-19H,5-15,20-21H2,1-4H3/q+1

> <INCHI_KEY>
KXLOQZDPPMUHLF-UHFFFAOYSA-N

> <FORMULA>
C23H42N

> <MOLECULAR_WEIGHT>
332.595

> <EXACT_MASS>
332.331176777

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.329807760352196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyl[(4-ethylphenyl)methyl]dimethylazanium

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.5907443555282548

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.09114598415305

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
120.8381

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl[(4-ethylphenyl)methyl]dimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dodecyl(ethylbenzyl)dimethylammonium

> <CAS>
27479-28-3

$$$$