Mrv1572004221603372D          

 30 28  0  0  0  0            999 V2000
   -6.7160    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7446    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1736    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1736   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7446    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1736    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1736   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0302    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8880    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012416

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN(CCO)CCO.CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h2-17H2,1H3,(H,19,20);8-10H,1-6H2

> <INCHI_KEY>
ZHALDANPYXAMJF-UHFFFAOYSA-N

> <FORMULA>
C24H51NO5

> <MOLECULAR_WEIGHT>
433.674

> <EXACT_MASS>
433.376723746

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
38.628427126441615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]ethan-1-ol; octadecanoic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearic acid; triethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Octadecanoic acid, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)

> <CAS>
4568-28-9

> <SYNONYMS>
Triethanolamine stearate

$$$$