Mrv1652306031606592D          

 34 32  0  0  0  0            999 V2000
    6.2771    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    0.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689   -0.8545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8482   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.8545    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2254   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -0.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879    0.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  4  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  4  0  0  0
 25 24  2  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  2  0  0  0  0
 34 32  2  0  0  0  0
 34 33  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
CHEM043501

> <DATABASE_NAME>
chemdb

> <SMILES>
COS(O)(=O)=O.CCCCCCC(O)CC=CCCCCCCCC([O-])=NCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H48N2O2.CH4O4S/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;1-5-6(2,3)4/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H3,(H,2,3,4)

> <INCHI_KEY>
OJOKXBOONCXWCY-UHFFFAOYSA-N

> <FORMULA>
C25H52N2O6S

> <MOLECULAR_WEIGHT>
508.76

> <EXACT_MASS>
508.354608576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
52.62379393119333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxysulfonic acid 12-hydroxy-N-[3-(trimethylazaniumyl)propyl]octadec-9-enecarboximidate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.588782037273815

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.401256348683585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.701210556919235

> <JCHEM_PKA_STRONGEST_BASIC>
6.766088659751213

> <JCHEM_POLAR_SURFACE_AREA>
55.650000000000006

> <JCHEM_REFRACTIVITY>
145.6607

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl sulfate 12-hydroxy-N-[3-(trimethylammonio)propyl]octadec-9-enecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
[R-(Z)]-3-[(12-hydroxy-1-oxo-9-octadecenyl)amino]propyltrimethylammonium methyl sulphate

> <CAS>
85508-38-9

$$$$