Mrv1572004221605062D          

 24 24  0  0  0  0            999 V2000
   -1.4818    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.7799    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6616    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.0000    0.0000 I   0  5  0  0  0  0  0  0  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
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
M  CHG  2  20   1  24  -1
M  END
> <DATABASE_ID>
CHEM018748

> <DATABASE_NAME>
chemdb

> <SMILES>
[I-].C[N+](C)(C)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NO3.HI/c1-20(2,3)14-15-23-18(21)19(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,22H,14-15H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
MGEPZVLQTPNDCU-UHFFFAOYSA-M

> <FORMULA>
C19H24INO3

> <MOLECULAR_WEIGHT>
441.309

> <EXACT_MASS>
441.08009

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.867629628471704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl}trimethylazanium iodide

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.4402509501384124

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.048802872871935

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527053623405815

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
102.1839

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl}trimethylazanium iodide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metocinium iodide

> <CAS>
2424-71-7

$$$$