Mrv1572004221605172D          

 36 36  0  0  0  0            999 V2000
   -6.4600   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    1.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -0.1886    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2490   -0.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    2.4619    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    1.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  2  0  0  0  0
 27 16  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 24  2  0  0  0  0
 30 25  2  0  0  0  0
 30 28  1  0  0  0  0
 31  4  1  0  0  0  0
 31  6  1  0  0  0  0
 31  7  1  0  0  0  0
 31 21  1  0  0  0  0
 32 28  2  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 27  1  0  0  0  0
 35 23  1  0  0  0  0
 35 29  1  0  0  0  0
M  CHG  2  31   1  33  -1
M  END
> <DATABASE_ID>
CHEM018941

> <DATABASE_NAME>
chemdb

> <SMILES>
Br.CCCCCCCCOC1=CC=CC=C1C(=O)N=C1C=CC(C=C1)=C([O-])OCC[N+](C)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H

> <INCHI_KEY>
VWZPIJGXYWHBOW-UHFFFAOYSA-N

> <FORMULA>
C29H43BrN2O4

> <MOLECULAR_WEIGHT>
563.577

> <EXACT_MASS>
562.240621

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.642826502584754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrobromide {2-[diethyl(methyl)azaniumyl]ethoxy}(4-{[2-(octyloxy)benzoyl]imino}cyclohexa-2,5-dien-1-ylidene)methanolate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.141478173861589

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.236270788897707

> <JCHEM_PKA_STRONGEST_BASIC>
0.7413811475932494

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
177.582

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrobromide {2-[diethyl(methyl)ammonio]ethoxy}({4-[2-(octyloxy)benzoylimino]cyclohexa-2,5-dien-1-ylidene})methanolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Otilonium bromide

> <CAS>
26095-59-0

$$$$