Mrv1572004191603462D          

 27 25  0  0  0  0            999 V2000
    5.1483    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    4.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    1.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -0.9235    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5054    0.0000    0.0000 Cl  0  5  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  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  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
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_ID>
CHEM013221

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
XKBGEWXEAPTVCK-UHFFFAOYSA-M

> <FORMULA>
C25H54ClN

> <MOLECULAR_WEIGHT>
404.16

> <EXACT_MASS>
403.3944784

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.419300331471234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyltrioctylazanium chloride

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.334353873194923

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
132.73449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trioctylmethylammonium chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Quaternary ammonium compounds, tri-C(sub 8-10)-alkylmethyl-, chlorides

> <CAS>
63393-96-4

> <SYNONYMS>
Methyltrioctylammonium chloride; methyltrioctylazanium chloride

$$$$