Mrv1572004221604412D          

 42 41  0  0  0  0            999 V2000
    3.9296   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.0312    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6441    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9696    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5063    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  0  0  0  0
 29 27  1  0  0  0  0
 30 24  2  0  0  0  0
 30 28  1  0  0  0  0
 33  1  1  0  0  0  0
 33 25  1  0  0  0  0
 33 31  1  0  0  0  0
 34  2  1  0  0  0  0
 34 26  1  0  0  0  0
 34 32  1  0  0  0  0
 35  3  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 27  1  0  0  0  0
 36  6  1  0  0  0  0
 36  7  1  0  0  0  0
 36  8  1  0  0  0  0
 36 28  1  0  0  0  0
 37 31  2  0  0  0  0
 38 32  2  0  0  0  0
 39 29  1  0  0  0  0
 39 31  1  0  0  0  0
 40 30  1  0  0  0  0
 40 32  1  0  0  0  0
M  CHG  4  35   1  36   1  41  -1  42  -1
M  END
> <DATABASE_ID>
CHEM018218

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC=C1[N+](C)(C)C)C(=O)OC1=CC=CC=C1[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8;;/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
GYJIXUBSGDFDNX-UHFFFAOYSA-L

> <FORMULA>
C32H52Br2N4O4

> <MOLECULAR_WEIGHT>
716.6

> <EXACT_MASS>
714.235532

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.97218978868742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N,N-trimethyl-2-{[methyl({10-[methyl({[2-(trimethylazaniumyl)phenoxy]carbonyl})amino]decyl})carbamoyl]oxy}anilinium dibromide

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.4187553209434927

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
59.08000000000001

> <JCHEM_REFRACTIVITY>
185.7106

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N,N-trimethyl-2-{[methyl(10-{methyl[2-(trimethylammonio)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium dibromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Demecarium bromide

> <CAS>
56-94-0

> <SYNONYMS>
demecarium; Demecarium

$$$$