Mrv1718001171816542D          

 22 20  0  0  0  0            999 V2000
   -7.6088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6088    0.0196    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 13  1  0  0  0  0
 15 12  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  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <DATABASE_ID>
DB13969

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H44N.ClH/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;/h5-20H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
SCXCDVTWABNWLW-UHFFFAOYSA-M

> <FORMULA>
C20H44ClN

> <MOLECULAR_WEIGHT>
334.03

> <EXACT_MASS>
333.3162281

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
42.8989753810636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyldimethyloctylazanium chloride

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.121317528528253

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
109.65889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quaternium-24

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quaternium-24

> <SYNONYMS>
Ammonium, decyldimethyloctyl, chloride; Decyl dimethyl octyl ammonium chloride; Decyloctyldimethylammonium chloride; Octyl decyl dimethyl ammonium chloride

> <PRODUCTS>
Disinfectant wipes; Quick Defense 4m Disinfectant Wipes; Sanitizing Wet Wipes

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