Mrv1652306031606572D          

 25 24  0  0  0  0            999 V2000
   -9.1263    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -3.6829    0.0000 H   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  2  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
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014772

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-

> <INCHI_KEY>
TUFJPPAQOXUHRI-KTKRTIGZSA-N

> <FORMULA>
C21H44N2

> <MOLECULAR_WEIGHT>
324.597

> <EXACT_MASS>
324.350449425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4912426611546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)[(9Z)-octadec-9-en-1-yl]amine

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
6.256036126666667

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.49970822136741

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
106.91279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-aminopropyl)((9Z)-octadec-9-en-1-yl)amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Propanediamine, N-(9Z)-9-octadecenyl-

> <CAS>
7173-62-8

> <SYNONYMS>
1,3-Propanediamine, N-9-octadecenyl-, (Z)-

$$$$