Mrv1718006271816032D          

 40 38  0  0  0  0            999 V2000
   11.6819    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9674   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3245    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8956    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1811    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4666    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0377    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.0390    0.0000    0.0000 Cl  0  5  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  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39  3  1  0  0  0  0
 39  4  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
M  CHG  2  39   1  40  -1
M  END
> <DATABASE_ID>
DBSALT002744

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
REZZEXDLIUJMMS-UHFFFAOYSA-M

> <FORMULA>
C38H80ClN

> <MOLECULAR_WEIGHT>
586.52

> <EXACT_MASS>
585.5979293

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
81.48954907447998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyldioctadecylazanium chloride

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
11.123553498528256

> <ALOGPS_LOGS>
-8.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
192.47689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distearyldimonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002744

> <NAME>
Distearyldimonium chloride

> <DRUG_DRUGBANK_ID>
DB14143

> <DRUG_NAME>
Distearyldimonium

> <CAS_NUMBER>
107-64-2

> <UNII>
OM9573ZX3X

$$$$