Mrv1652306031607472D          

 45 44  0  0  0  0            999 V2000
    4.8099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -3.8230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -4.8395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -3.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -5.6645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -4.6480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033   -5.0605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 12 11  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 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 18  1  0  0  0  0
 36  5  1  0  0  0  0
 36  6  1  0  0  0  0
 37  1  1  0  0  0  0
 37  2  1  0  0  0  0
 37  7  1  0  0  0  0
 37  8  1  0  0  0  0
 38  9  1  0  0  0  0
 44 10  1  0  0  0  0
 44 39  1  0  0  0  0
 44 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 18  1  0  0  0  0
 45 36  1  0  0  0  0
 45 42  1  0  0  0  0
 45 43  1  0  0  0  0
M  CHG  2  37   1  42  -1
M  RAD  1  43   2
M  END
> <DATABASE_ID>
CHEM013924

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(CCO)CCCN(CCCS(O)(=O)=O)S([O])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H24F17N2O6S2/c1-37(2,8-9-38)7-3-5-36(6-4-10-44(39,40)41)45(42,43)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h38H,3-10H2,1-2H3,(H-,39,40,41,42)

> <INCHI_KEY>
SVWKAQRVOURTTI-UHFFFAOYSA-N

> <FORMULA>
C18H24F17N2O6S2

> <MOLECULAR_WEIGHT>
751.49

> <EXACT_MASS>
751.08043262

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.21156338328262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)({3-[(2-hydroxyethyl)dimethylazaniumyl]propyl}(3-sulfopropyl)amino)oxido-lambda4-sulfanyl]oxidanyl

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-1.1605804575758258

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.708060501144873

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.077943255505745

> <JCHEM_PKA_STRONGEST_BASIC>
4.22749930676634

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
126.94980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)({3-[(2-hydroxyethyl)dimethylammonio]propyl}(3-sulfopropyl)amino)oxido-lambda4-sulfanyl]oxidanyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-dimethylazaniumyl]ethanolate

> <CAS>
68298-11-3

> <SYNONYMS>
3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-dimethylazanium

$$$$