Mrv1572004251605552D          

 24 23  0  0  0  0            999 V2000
   -3.6020    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.7309    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1138    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1151    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006    1.7309    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  CHG  2  17   1  24  -1
M  END
> <DATABASE_ID>
CHEM009266

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H35NO6S/c1-5-7-8-14(6-2)11-23-12-15(18)9-17(3,4)10-16(19)13-24(20,21)22/h14-16,18-19H,5-13H2,1-4H3

> <INCHI_KEY>
FAWBMRXIDCEGBG-UHFFFAOYSA-N

> <FORMULA>
C16H35NO6S

> <MOLECULAR_WEIGHT>
369.52

> <EXACT_MASS>
369.218509025

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.529410199392046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-ethyl-4,8-dihydroxy-6,6-dimethyl-2,2-dioxo-1,10-dioxa-2λ⁶-thia-6-azahexadec-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>
104.58299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Propanaminium, 3-[(2-ethylhexyl)oxy]-2-hydroxy-N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, inner salt

> <CAS>
108797-85-9

$$$$