5314
  -OEChem-04262417502D

 50 49  0     0  0  0  0  0  0999 V2000
    9.7942   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3554   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2023   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3554    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABAAAAADAAAEAAAQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[2-[4-oxo-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1,4-dioxo-4-[2-(trimethylammonio)ethoxy]butoxy]ethyl-trimethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_NAME>
trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[2-[4-oxidanylidene-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-keto-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl-trimethyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2

> <PUBCHEM_IUPAC_INCHIKEY>
AXOIZCJOOAYSMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
290.22055744

> <PUBCHEM_MOLECULAR_FORMULA>
C14H30N2O4+2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.22055744

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$