Mrv1652306031609142D          

 21 20  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    5.3329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  4  0  0  0
 19 18  2  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
CHEM045409

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(O)=NCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H38N2O/c1-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(2,3)4/h5-17H2,1-4H3/p+1

> <INCHI_KEY>
YBZZUKKRRGVYQU-UHFFFAOYSA-O

> <FORMULA>
C18H39N2O

> <MOLECULAR_WEIGHT>
299.522

> <EXACT_MASS>
299.305690304

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87230828670306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(1-hydroxydodecylidene)amino]propyl}trimethylazanium

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.6829823810179934

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.682601779240886

> <JCHEM_PKA_STRONGEST_BASIC>
6.746939251462478

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
104.71829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(1-hydroxydodecylidene)amino]propyl}trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl trimethyl-3-[(1-oxododecyl)amino]propylammonium

> <CAS>
10595-49-0

$$$$