Mrv1652306031605572D          

 17 16  0  0  0  0            999 V2000
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  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  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  CHG  2  16   1  17   1
M  END
> <DATABASE_ID>
CHEM042548

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC[N+](C)(C)CCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H36N2/c1-7-8-14-17(5,6)15-12-10-9-11-13-16(2,3)4/h7-15H2,1-6H3/q+2

> <INCHI_KEY>
XEEMITFLVGXXQT-UHFFFAOYSA-N

> <FORMULA>
C15H36N2

> <MOLECULAR_WEIGHT>
244.466

> <EXACT_MASS>
244.286752007

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50956654500291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyldimethyl[6-(trimethylazaniumyl)hexyl]azanium

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-5.325500490276825

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
102.42

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyldimethyl[6-(trimethylammonio)hexyl]azanium

> <JCHEM_VEBER_RULE>
1

> <NAME>
hexadimethrine

$$$$