Mrv1572004221605322D          

 24 26  0  0  1  0            999 V2000
   -1.3436   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    1.0268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7998   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    0.2018    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.1324   -1.5206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -0.1337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -0.6291    0.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  2  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  6  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 16 24  1  1  0  0  0
M  CHG  2  20   1  23  -1
M  END
> <DATABASE_ID>
CHEM019231

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[H][C@]12CCCC[N@+]1(C)CC(CC2)=C(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24NS2.BrH/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18;/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3;1H/q+1;/p-1/t16-,20-;/m1./s1

> <INCHI_KEY>
VKBNGRDAHSELMQ-KYSFMIDTSA-M

> <FORMULA>
C19H24BrNS2

> <MOLECULAR_WEIGHT>
410.43

> <EXACT_MASS>
409.053355

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78493024073464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,9aR)-3-[bis(thiophen-2-yl)methylidene]-5-methyl-decahydroquinolizin-5-ium bromide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.7457132188615885

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
117.12899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,9aR)-3-[bis(thiophen-2-yl)methylidene]-5-methyl-octahydroquinolizin-5-ium bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tiquizium bromide

> <CAS>
71731-58-3

$$$$