22475
  -OEChem-05102408562D

 52 49  0     0  0  0  0  0  0999 V2000
    5.9161    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9161    2.5000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9292    6.9030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    7.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    7.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292    7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    7.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    7.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    7.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    6.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    5.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1053    6.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322    7.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4853    7.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    5.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9662    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662    8.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1192    8.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    7.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    7.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    7.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    7.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    7.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  CHG  4   1  -1   2  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
22475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABAAAAADAAAEAAAQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YOEWQQVKRJEPAE-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
360.1582628

> <PUBCHEM_MOLECULAR_FORMULA>
C14H30Cl2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
361.3

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

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

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.1582628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$