Mrv1572004251605372D          

 25 24  0  0  0  0            999 V2000
   -1.4216  -11.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526  -11.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690  -10.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216  -11.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906  -10.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432  -11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121  -10.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647  -10.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337  -10.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863  -10.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553  -10.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079  -10.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769  -10.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295  -10.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985  -10.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511  -10.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0416   -9.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563  -11.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942  -10.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2089  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3727  -10.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632   -9.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -12.2523    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
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 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
M  END
> <DATABASE_ID>
CHEM009038

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3

> <INCHI_KEY>
NDLNTMNRNCENRZ-UHFFFAOYSA-N

> <FORMULA>
C22H47NO2

> <MOLECULAR_WEIGHT>
357.623

> <EXACT_MASS>
357.360679757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.221018207364786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)(octadecyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
6.357825766333335

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.894519986593423

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.291932798209135

> <JCHEM_PKA_STRONGEST_BASIC>
9.232863186580904

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
110.86029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-hydroxyethyl)(octadecyl)amino]ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethanol, 2,2'-(octadecylimino)bis-

> <CAS>
10213-78-2

$$$$