Mrv1652306031609172D          

 28 27  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.3815    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2230    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  4  0  0  0
 21 20  2  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  CHG  2  22   1  25  -1
M  END
> <DATABASE_ID>
CHEM045440

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC(O)=NCCC[N+](C)(C)CC(O)CS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H42N2O5S/c1-4-5-6-7-8-9-10-11-12-14-20(24)21-15-13-16-22(2,3)17-19(23)18-28(25,26)27/h19,23H,4-18H2,1-3H3,(H-,21,24,25,26,27)

> <INCHI_KEY>
IXOCGRPBILEGOX-UHFFFAOYSA-N

> <FORMULA>
C20H42N2O5S

> <MOLECULAR_WEIGHT>
422.63

> <EXACT_MASS>
422.281443634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.34119577898345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylazaniumyl)propane-1-sulfonate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-1.4865287275083319

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.24261015736351

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0786272424497811

> <JCHEM_PKA_STRONGEST_BASIC>
6.275893197399261

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
124.24539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-({3-[(1-hydroxydodecylidene)amino]propyl}dimethylammonio)propane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2-hydroxy-3-sulphopropyl)dimethyl[3-[(1-oxododecyl)amino]propyl]ammonium hydroxide

> <CAS>
19223-55-3

$$$$