
 CHEMBL124312

 96 96  0  0  0  0  0  0  0  0999 V2000
    0.8134    0.2692   -2.4542 C   0  0  0  0  0
    2.3274    0.2830   -2.3192 C   0  0  0  0  0
    2.8588    1.7018   -2.1173 C   0  0  0  0  0
    4.3829    1.7100   -1.9928 C   0  0  0  0  0
    4.9164    3.1257   -1.7698 C   0  0  0  0  0
    6.4418    3.1306   -1.6610 C   0  0  0  0  0
    6.9789    4.5413   -1.4167 C   0  0  0  0  0
    8.5053    4.5426   -1.3269 C   0  0  0  0  0
    9.0468    5.9478   -1.0621 C   0  0  0  0  0
   10.5740    5.9461   -0.9941 C   0  0  0  0  0
   11.1210    7.3449   -0.7084 C   0  0  0  0  0
   12.6491    7.3397   -0.6665 C   0  0  0  0  0
   13.2042    8.7305   -0.3585 C   0  0  0  0  0
   14.7329    8.7210   -0.3467 C   0  0  0  0  0
   15.2978   10.1010   -0.0103 C   0  0  0  0  0
   16.8266   10.0874   -0.0279 C   0  0  0  0  0
   17.3997   11.4539    0.3486 C   0  0  0  0  0
   18.9259   11.4573    0.3436 C   0  0  0  0  0
   19.4146   11.2127   -0.9825 O   0  0  0  0  0
   20.4526   12.1754   -1.1659 C   0  0  0  0  0
   19.9779   13.3468   -0.3423 C   0  0  0  0  0
   19.4034   12.7283    0.8125 O   0  0  0  0  0
   21.0892   14.3082    0.0473 C   0  0  0  0  0
   21.6743   14.8766   -1.1242 O   0  0  0  0  0
   22.7342   15.7719   -0.7983 C   0  0  0  0  0
   23.2806   16.3488   -2.0986 C   0  0  0  0  0
   24.4467   17.3009   -1.8461 C   0  0  0  0  0
   24.9794   17.8916   -3.1526 C   0  0  0  0  0
   26.1800   18.8067   -2.8950 C   0  0  0  0  0
   26.6988   19.4015   -4.2052 C   0  0  0  0  0
   27.9563   20.2739   -4.0324 N   0  0  0  0  0
   27.7026   21.4491   -3.0972 C   0  0  0  0  0
   29.1372   19.4553   -3.5178 C   0  0  0  0  0
   28.3289   20.8311   -5.4106 C   0  0  0  0  0
    0.4545   -0.7557   -2.5920 H   0  0  0  0  0
    0.4912    0.8608   -3.3169 H   0  0  0  0  0
    0.3355    0.6788   -1.5583 H   0  0  0  0  0
    2.7727   -0.1575   -3.2186 H   0  0  0  0  0
    2.6185   -0.3473   -1.4709 H   0  0  0  0  0
    2.4132    2.1360   -1.2139 H   0  0  0  0  0
    2.5562    2.3323   -2.9621 H   0  0  0  0  0
    4.8275    1.2883   -2.9025 H   0  0  0  0  0
    4.6871    1.0680   -1.1569 H   0  0  0  0  0
    4.4807    3.5424   -0.8537 H   0  0  0  0  0
    4.6056    3.7719   -2.5994 H   0  0  0  0  0
    6.8764    2.7259   -2.5833 H   0  0  0  0  0
    6.7543    2.4725   -0.8409 H   0  0  0  0  0
    6.5547    4.9400   -0.4874 H   0  0  0  0  0
    6.6583    5.2038   -2.2297 H   0  0  0  0  0
    8.9279    4.1556   -2.2622 H   0  0  0  0  0
    8.8273    3.8685   -0.5237 H   0  0  0  0  0
    8.6359    6.3283   -0.1190 H   0  0  0  0  0
    8.7152    6.6267   -1.8572 H   0  0  0  0  0
   10.9826    5.5779   -1.9430 H   0  0  0  0  0
   10.9067    5.2555   -0.2096 H   0  0  0  0  0
   10.7266    7.7054    0.2493 H   0  0  0  0  0
   10.7772    8.0411   -1.4831 H   0  0  0  0  0
   13.0407    6.9924   -1.6305 H   0  0  0  0  0
   12.9939    6.6308    0.0963 H   0  0  0  0  0
   12.8292    9.0685    0.6151 H   0  0  0  0  0
   12.8471    9.4456   -1.1095 H   0  0  0  0  0
   15.1046    8.3999   -1.3274 H   0  0  0  0  0
   15.0905    7.9901    0.3891 H   0  0  0  0  0
   14.9421   10.4119    0.9793 H   0  0  0  0  0
   14.9288   10.8381   -0.7338 H   0  0  0  0  0
   17.1755    9.7969   -1.0260 H   0  0  0  0  0
   17.1957    9.3315    0.6760 H   0  0  0  0  0
   17.0381   11.7563    1.3389 H   0  0  0  0  0
   17.0318   12.2078   -0.3591 H   0  0  0  0  0
   19.3188   10.6832    1.0119 H   0  0  0  0  0
   21.3842   11.7438   -0.7828 H   0  0  0  0  0
   20.5729   12.4090   -2.2270 H   0  0  0  0  0
   19.1798   13.8784   -0.8760 H   0  0  0  0  0
   21.8551   13.7849    0.6337 H   0  0  0  0  0
   20.6797   15.1030    0.6826 H   0  0  0  0  0
   23.5211   15.2274   -0.2635 H   0  0  0  0  0
   22.3546   16.5754   -0.1566 H   0  0  0  0  0
   22.4745   16.8673   -2.6325 H   0  0  0  0  0
   23.5968   15.5293   -2.7555 H   0  0  0  0  0
   25.2517   16.7630   -1.3298 H   0  0  0  0  0
   24.1231   18.1121   -1.1820 H   0  0  0  0  0
   24.1833   18.4572   -3.6518 H   0  0  0  0  0
   25.2749   17.0809   -3.8294 H   0  0  0  0  0
   26.9613   18.2242   -2.3966 H   0  0  0  0  0
   25.8741   19.6035   -2.2088 H   0  0  0  0  0
   25.9318   20.0371   -4.6643 H   0  0  0  0  0
   26.9606   18.6065   -4.9141 H   0  0  0  0  0
   26.8196   21.9893   -3.4512 H   0  0  0  0  0
   28.5823   22.1006   -3.1136 H   0  0  0  0  0
   27.5469   21.0707   -2.0834 H   0  0  0  0  0
   29.2617   18.5834   -4.1654 H   0  0  0  0  0
   28.9371   19.1505   -2.4885 H   0  0  0  0  0
   30.0313   20.0846   -3.5466 H   0  0  0  0  0
   28.5219   19.9895   -6.0827 H   0  0  0  0  0
   29.2259   21.4489   -5.3058 H   0  0  0  0  0
   27.4923   21.4333   -5.7769 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 14 63  1  0  0  0
 15 16  1  0  0  0
 15 64  1  0  0  0
 15 65  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 17 69  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 70  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 71  1  0  0  0
 20 72  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 73  1  0  0  0
 23 24  1  0  0  0
 23 74  1  0  0  0
 23 75  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 76  1  0  0  0
 25 77  1  0  0  0
 26 27  1  0  0  0
 26 78  1  0  0  0
 26 79  1  0  0  0
 27 28  1  0  0  0
 27 80  1  0  0  0
 27 81  1  0  0  0
 28 29  1  0  0  0
 28 82  1  0  0  0
 28 83  1  0  0  0
 29 30  1  0  0  0
 29 84  1  0  0  0
 29 85  1  0  0  0
 30 31  1  0  0  0
 30 86  1  0  0  0
 30 87  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 88  1  0  0  0
 32 89  1  0  0  0
 32 90  1  0  0  0
 33 91  1  0  0  0
 33 92  1  0  0  0
 33 93  1  0  0  0
 34 94  1  0  0  0
 34 95  1  0  0  0
 34 96  1  0  0  0
M  CHG  1  31   1
M  END

>  <Chemical Name>
CHEMBL124312

>  <PubChem CID>
14785936

>  <Formula>
C30H62NO3+

>  <Molecular Weight>
484.830000

>  <IUPAC Name>
6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl-trimethylazanium

>  <XlogP>
10.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC1OCC(O1)COCCCCCC[N+](C)(C)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC1OCC(O1)COCCCCCC[N+](C)(C)C

>  <InChI Std. ID>
InChI=1S/C30H62NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-30-33-28-29(34-30)27-32-26-23-20-19-22-25-31(2,3)4/h29-30H,5-28H2,1-4H3/q+1

>  <InChI Key>
BIGGYKUNDXTXTN-UHFFFAOYSA-N

