Mrv1572004221606182D          

 24 24  0  0  0  0            999 V2000
    2.1823    3.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.8518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.0000    0.0000 Br  0  5  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
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
M  CHG  2  21   1  24  -1
M  END
> <DATABASE_ID>
CHEM020017

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H38NO2.BrH/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18;/h17-19H,4-16H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
ADZXDFALMZGPTN-UHFFFAOYSA-M

> <FORMULA>
C20H38BrNO2

> <MOLECULAR_WEIGHT>
404.433

> <EXACT_MASS>
403.208592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1984753012611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2,2-dicyclopentylacetyl)oxy]ethyl}triethylazanium bromide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
0.4068006141949221

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.09225510363886

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
107.89149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2,2-dicyclopentylacetyl)oxy]ethyl}triethylazanium bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Diponium bromide

> <CAS>
2001-81-2

$$$$