Mrv1572004221605222D          

 26 27  0  0  0  0            999 V2000
    1.2453   -1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -2.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -0.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.5806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9114    0.8483    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7994    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <DATABASE_ID>
CHEM019029

> <DATABASE_NAME>
chemdb

> <SMILES>
Br.C[N+]1(CCC(C([O-])=N)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O.BrH/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25);1H

> <INCHI_KEY>
PMAHPMMCPXYARU-UHFFFAOYSA-N

> <FORMULA>
C22H29BrN2O

> <MOLECULAR_WEIGHT>
417.391

> <EXACT_MASS>
416.146327

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.681170998018395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-carboximidato-3,3-diphenylpropyl)-1-methylpiperidin-1-ium hydrobromide

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-2.383691105109337

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.695658344504543

> <JCHEM_PKA_STRONGEST_BASIC>
13.019753664506775

> <JCHEM_POLAR_SURFACE_AREA>
46.91

> <JCHEM_REFRACTIVITY>
146.6517

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-carboximidato-3,3-diphenylpropyl)-1-methylpiperidin-1-ium hydrobromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenpiverinium bromide

> <CAS>
125-60-0

> <SYNONYMS>
fenpiverinium

$$$$