Mrv1572004181619592D          

 24 24  0  0  0  0            999 V2000
   -6.4302    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0
  5  6  2  0  0  0  0
 10 13  1  0  0  0  0
  6  1  1  0  0  0  0
 11 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  5  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1  2  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
DB11594

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

> <INCHI_KEY>
YXUPZGKORWTXID-UHFFFAOYSA-N

> <FORMULA>
C22H40NO

> <MOLECULAR_WEIGHT>
334.567

> <EXACT_MASS>
334.310441332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.630673477831564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyldimethyl(2-phenoxyethyl)azanium

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.552330790861588

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871516296368249

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
117.1355

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyldimethyl(2-phenoxyethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11594

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Domiphen

> <SYNONYMS>
(beta-phenoxyethyl)dimethyldodecylammonium; 1-dodecanaminium, n,n-dimethyl-n-(2-phenoxyethyl); Dodecyldimethyl(2-phenoxyethyl)ammonium; Domiphen cation; Domiphen ion; Phenododecinium

> <PRODUCTS>
Antiseptique Pastille 1.5mg Cerise; Antiseptique Pastille 1.5mg Citron; Antiseptique Pastille 1.5mg Menthe; Antiseptique Pastille 1.5mg Miel Eucalyptus; Bronchodex Pastille 1.5mg Miel Euc; Bronchodex Pastilles 1.5mg Saveur Cerise; Bronchodex Pastilles 1.5mg Saveur Citron; Bronchodex Pastilles 1.5mg Saveur Menthe; Exoden Powder; Lander Orl Hygienic Mwh and Gargle; Mouthwash and Gargle; Nupercainal Antiseptic Cream; Ora-septic Cerises Loz 1.5mg; Oraseptic Pastille Antisep 1.5mg Citron; Oraseptic Pastille Antisep 1.5mg Menthe; Oraseptic Pastille Antisep 1.5mg Miel-eucal; Ultra Solugauze; Ultraplast Alginate Styptic Gauze

> <SALTS>
Domiphen bromide

$$$$