Mrv1572004251606062D          

 30 27  0  0  0  0            999 V2000
   -4.5375    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2775    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  CHG  4  27   1  28   1  29  -1  30  -1
M  END
> <DATABASE_ID>
CHEM009398

> <DATABASE_NAME>
chemdb

> <SMILES>
[OH-].[OH-].CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H58N2.2H2O/c1-7-13-21-27(11-5,22-14-8-2)25-19-17-18-20-26-28(12-6,23-15-9-3)24-16-10-4;;/h7-26H2,1-6H3;2*1H2/q+2;;/p-2

> <INCHI_KEY>
PCEZUHYPKVRJEN-UHFFFAOYSA-L

> <FORMULA>
C26H60N2O2

> <MOLECULAR_WEIGHT>
432.778

> <EXACT_MASS>
432.46547918

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79083451743111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibutyl({6-[dibutyl(ethyl)azaniumyl]hexyl})ethylazanium dihydroxide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
-0.6401875369434897

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
153.53799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl({6-[dibutyl(ethyl)ammonio]hexyl})ethylazanium dihydroxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, dihydroxide

> <CAS>
111960-92-0

$$$$