11102
  -OEChem-05082420222D

 93 93  0     1  0  0  0  0  0999 V2000
    9.3802    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.5369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0369    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    9.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    8.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    6.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9914    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7235    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    8.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    8.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    8.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    8.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    6.9809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    6.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    6.3609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    7.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    8.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    7.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6579    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8608    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7269    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5239    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3899    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5929    8.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4589    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560    6.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   10.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   10.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0335    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604    7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4135    8.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 35  1  0  0  0  0
  2 38  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
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  6 22  1  0  0  0  0
  6 32  2  0  0  0  0
  7  9  1  0  0  0  0
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  7 40  1  0  0  0  0
  8 13  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 12  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 14  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 20  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 25  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 21  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 23  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 23 24  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 26  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 30  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 33  1  0  0  0  0
 28 79  1  0  0  0  0
 29 34  2  0  0  0  0
 29 80  1  0  0  0  0
 30 36  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 37  2  0  0  0  0
 31 83  1  0  0  0  0
 32 37  1  0  0  0  0
 32 84  1  0  0  0  0
 33 35  2  0  0  0  0
 33 85  1  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
11102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/oAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAAAAAADATBmgY/lpcIFACgAjBnZACCiCkxIqAJ2CA+bJiMbqLE+VuUNChswBPIqCeQ0IIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl]-dimethyl-ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium;bromide

> <PUBCHEM_IUPAC_NAME>
hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl]-dimethyl-azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cetyl-dimethyl-[2-[p-anisyl(2-pyrimidyl)amino]ethyl]ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
WBWDWFZTSDZAIG-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
590.35592

> <PUBCHEM_MOLECULAR_FORMULA>
C32H55BrN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
591.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-]

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
590.35592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  28  8
25  29  8
28  33  8
29  34  8
31  37  8
32  37  8
33  35  8
34  35  8
5  22  8
5  31  8
6  22  8
6  32  8

$$$$