Mrv1572004221603252D          

 31 31  0  0  0  0            999 V2000
   -5.9539   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8270   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.7150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1908    0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 25  1  0  0  0  0
M  CHG  2  28   1  31  -1
M  END
> <DATABASE_ID>
DBSALT001519

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1

> <INCHI_KEY>
UREZNYTWGJKWBI-UHFFFAOYSA-M

> <FORMULA>
C27H42ClNO2

> <MOLECULAR_WEIGHT>
448.09

> <EXACT_MASS>
447.2904073

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.308162479459185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.3706398821949213

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.312348232791052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.098198611709336

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
139.0016

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001519

> <NAME>
Benzethonium chloride

> <DRUG_DRUGBANK_ID>
DB11125

> <DRUG_NAME>
Benzethonium

> <CAS_NUMBER>
121-54-0

> <UNII>
PH41D05744

$$$$