Mrv1572004221604512D          

 34 34  0  0  0  0            999 V2000
   -5.8090   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.3989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.2511    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5083   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    1.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3333    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    1.1250    0.0000 S   0  0  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
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 24  1  0  0  0  0
 29 25  2  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  2  0  0  0  0
 34 33  2  0  0  0  0
M  CHG  2  23   1  31  -1
M  END
> <DATABASE_ID>
CHEM018431

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H37ClN.C7H8O3S/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20;1-6-2-4-7(5-3-6)11(8,9)10/h14-17H,4-13,18-19H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

> <INCHI_KEY>
MOQZYUUHIWPDQC-UHFFFAOYSA-M

> <FORMULA>
C28H44ClNO3S

> <MOLECULAR_WEIGHT>
510.17

> <EXACT_MASS>
509.2730432

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59086512509724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(4-chlorophenyl)butyl]diethylheptylazanium 4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
2.9053700968615868

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
116.44989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofilium tosylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Clofilium tosylate

> <CAS>
92953-10-1

$$$$