Mrv1652306031609292D          

 33 32  0  0  0  0            999 V2000
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    0.7737    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.0940   -4.1763    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.5230   -1.7013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.9519   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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
 21 19  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  2  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 18  1  0  0  0  0
 33 22  1  0  0  0  0
M  CHG  3  27   1  28   1  29   1
M  END
> <DATABASE_ID>
CHEM045606

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCCCCC)=C(/[H])[NH2+]CCC([NH2+]CCC[NH3+])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H53N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24-20-26(31-25(2)30)29-23-19-21-27/h18,22,26,28-29H,3-17,19-21,23-24,27H2,1-2H3/p+3/b22-18-

> <INCHI_KEY>
DSRDLCKVBJHOOE-PYCFMQQDSA-Q

> <FORMULA>
C26H56N3O2

> <MOLECULAR_WEIGHT>
442.751

> <EXACT_MASS>
442.435607316

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.05817949980532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(acetyloxy)-3-[(3-azaniumylpropyl)azaniumyl]propyl][(1Z)-octadec-1-en-1-yl]azanium

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
6.612738002999999

> <ALOGPS_LOGS>
-8.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.927367395622229

> <JCHEM_POLAR_SURFACE_AREA>
87.16000000000001

> <JCHEM_REFRACTIVITY>
167.3695

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-3-[(3-ammoniopropyl)ammonio]propyl]((1Z)-octadec-1-en-1-yl)azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
(Z)-N-(3-ammoniopropyl)-N'-octadecenylpropane-1,3-diaminium acetate

$$$$