Mrv1572004251605302D          

 23 22  0  0  0  0            999 V2000
   17.2874   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730   -2.9684    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
   15.8585   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.8414    0.0000 O   0  0  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
 22  3  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008965

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCN(C)(=O)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H45NO/c1-4-6-8-10-12-14-16-18-20-22(3,23)21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3

> <INCHI_KEY>
GATZCJINVHTSTO-UHFFFAOYSA-N

> <FORMULA>
C21H45NO

> <MOLECULAR_WEIGHT>
327.597

> <EXACT_MASS>
327.350115073

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
45.82244811425648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-decyl-N-methyldecanamine oxide

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
7.048416291666667

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6825998478957165

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
104.99219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-decyl-N-methyldecanamine oxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Decanamine, N-decyl-N-methyl-, N-oxide

> <CAS>
100545-50-4

$$$$