Mrv1572004221606422D          

 27 26  0  0  0  0            999 V2000
    6.5685   -3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.3830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1049    1.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9257    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  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 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24  3  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
CHEM020433

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCCCCCCCCCN1C=C[N+](CCCCCCCCCC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H47N2.ClH/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
GJYWPRKIEORZLX-UHFFFAOYSA-M

> <FORMULA>
C24H47ClN2

> <MOLECULAR_WEIGHT>
399.1

> <EXACT_MASS>
398.3427772

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.523290717963434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(decyl)-2-methyl-1H-imidazol-3-ium chloride

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.151906736528256

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
127.01829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(decyl)-2-methylimidazol-1-ium chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Didecyl-2-methylimidazolium chloride

> <CAS>
70862-65-6

> <SYNONYMS>
1,3-didecyl-2-methyl-1H-imidazolium

$$$$