160944
  -OEChem-05112422332D

 69 67  0     1  0  0  0  0  0999 V2000
   10.8681    6.2200    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    4.8671   11.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.5369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5991   11.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   12.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651   10.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   12.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   10.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    9.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097   10.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   10.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    9.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    7.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    8.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412   11.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   12.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212   12.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282   10.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   10.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5021   10.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   12.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551   12.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   12.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    8.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    7.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    6.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    4.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   12.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   11.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   10.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
160944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACCjhgAYCCAMABAAIAACQCAAAAAAAAAAAAAGIAAACABIAgCAHAAAEAAAQAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethoxycarbonylpentadecyl(trimethyl)ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylammonium;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium;bromide

> <PUBCHEM_IUPAC_NAME>
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethoxy-1-oxidanylidene-hexadecan-2-yl)-trimethyl-azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-carbethoxypentadecyl(trimethyl)ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H44NO2.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FXQJFHYFOGHZTB-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
421.25554

> <PUBCHEM_MOLECULAR_FORMULA>
C21H44BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C.[Br-]

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.25554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  3

$$$$