Mrv1572004221603212D          

 27 28  0  0  0  0            999 V2000
    0.8263    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -2.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.5178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4461    0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  23   1  27  -1
M  END
> <DATABASE_ID>
CHEM016835

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].CC[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
XEDCWWFPZMHXCM-UHFFFAOYSA-M

> <FORMULA>
C22H28BrNO3

> <MOLECULAR_WEIGHT>
434.374

> <EXACT_MASS>
433.125257

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63746431594044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium bromide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.6178784588050786

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04758910763474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527584524320564

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
114.1437

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium bromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pipenzolate bromide

> <CAS>
125-51-9

> <SYNONYMS>
pipenzolate

$$$$