Mrv1572004251605552D          

 20 19  0  0  0  0            999 V2000
   -2.3645    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9224    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    1.0164    0.0000 S   0  5  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
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  CHG  2  13   1  20  -1
M  END
> <DATABASE_ID>
CHEM009265

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCC(O)C[N+](C)(C)CC(O)C[S-](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H27NO6S/c1-4-5-6-19-9-11(14)7-13(2,3)8-12(15)10-20(16,17)18/h11-12,14-15H,4-10H2,1-3H3

> <INCHI_KEY>
NMZCVTRJSNHYLV-UHFFFAOYSA-N

> <FORMULA>
C12H27NO6S

> <MOLECULAR_WEIGHT>
313.41

> <EXACT_MASS>
313.155908767

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83255933969335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8-dihydroxy-6,6-dimethyl-2,2-dioxo-1,10-dioxa-2λ⁶-thia-6-azatetradec-1-en-6-ium-2-uide

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
86.30839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dihydroxy-6,6-dimethyl-2,2-dioxo-1,10-dioxa-2λ⁶-thia-6-azatetradec-1-en-6-ium-2-uide

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Propanaminium, 3-butoxy-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt

> <CAS>
108797-84-8

$$$$