
 UNII-HD099HOT7H

 74 77  0  0  0  0  0  0  0  0999 V2000
    2.3154   -0.1338   -4.2570 C   0  0  0  0  0
    3.2208    0.4550   -3.1501 C   0  0  0  0  0
    2.5358    1.3391   -2.1471 N   0  0  0  0  0
    1.4738    0.5245   -1.4632 C   0  0  0  0  0
    0.8898    1.1740   -0.1880 C   0  0  0  0  0
    1.9910    1.5260    0.8276 C   0  0  0  0  0
    3.0004    2.4353    0.1099 C   0  0  0  0  0
    3.5742    1.7285   -1.1363 C   0  0  0  0  0
    2.6302    0.3295    1.3749 N   0  0  0  0  0
    3.5580    0.3921    2.3823 C   0  0  0  0  0
    3.8569    1.4724    2.8691 O   0  0  0  0  0
    4.1935   -0.8684    2.9638 C   0  0  0  0  0
    4.1886   -2.0142    1.9703 C   0  0  0  0  0
    3.4954   -3.2070    2.2508 C   0  0  0  0  0
    3.4904   -4.2463    1.3121 C   0  0  0  0  0
    4.1783   -4.1076    0.1030 C   0  0  0  0  0
    4.8757   -2.9291   -0.1755 C   0  0  0  0  0
    4.8811   -1.8851    0.7535 C   0  0  0  0  0
    5.7435   -2.7577   -1.6899 Cl  0  0  0  0  0
    2.8336   -3.3697    3.4204 O   0  0  0  0  0
    2.8471   -2.4570    4.4226 C   0  0  0  0  0
    3.5069   -1.2198    4.2708 C   0  0  0  0  0
    3.5211   -0.3119    5.3477 C   0  0  0  0  0
    2.8765   -0.6276    6.5472 C   0  0  0  0  0
    2.2138   -1.8489    6.6841 C   0  0  0  0  0
    2.2002   -2.7619    5.6265 C   0  0  0  0  0
    2.9000    0.5123    7.8806 Cl  0  0  0  0  0
    1.9300    2.5516   -2.8166 C   0  0  0  0  0
    2.9004    3.4824   -3.5785 C   0  0  0  0  0
    3.4186    4.5464   -2.8876 C   0  0  0  0  0
    4.3206    5.6327   -3.4178 C   0  0  0  0  0
    5.7850    5.1906   -3.5915 C   0  0  0  0  0
    6.0090    3.8258   -4.2488 C   0  0  0  0  0
    5.5551    3.6900   -5.7014 C   0  0  0  0  0
    4.0729    3.9885   -5.9796 C   0  0  0  0  0
    3.0851    3.2073   -5.0927 C   0  0  0  0  0
   -4.9007   -0.8931   -2.2299 I   0  0  0  0  0
    2.9397   -0.7409   -4.9453 H   0  0  0  0  0
    1.5411   -0.8065   -3.8391 H   0  0  0  0  0
    1.8100    0.6388   -4.8661 H   0  0  0  0  0
    4.0737    0.9902   -3.6125 H   0  0  0  0  0
    3.6836   -0.4204   -2.6393 H   0  0  0  0  0
    0.6224    0.3222   -2.1488 H   0  0  0  0  0
    1.8891   -0.4652   -1.1689 H   0  0  0  0  0
    0.3406    2.0983   -0.4610 H   0  0  0  0  0
    0.1489    0.4887    0.2794 H   0  0  0  0  0
    1.5169    2.0766    1.6707 H   0  0  0  0  0
    3.8308    2.7219    0.7846 H   0  0  0  0  0
    2.4912    3.3760   -0.1699 H   0  0  0  0  0
    4.1141    0.8252   -0.7699 H   0  0  0  0  0
    4.3497    2.3762   -1.5943 H   0  0  0  0  0
    2.3349   -0.5928    1.0249 H   0  0  0  0  0
    5.2662   -0.6661    3.1802 H   0  0  0  0  0
    2.9561   -5.1635    1.5227 H   0  0  0  0  0
    4.1713   -4.9173   -0.6152 H   0  0  0  0  0
    5.4227   -0.9736    0.5318 H   0  0  0  0  0
    4.0322    0.6371    5.2565 H   0  0  0  0  0
    1.7127   -2.0945    7.6119 H   0  0  0  0  0
    1.6904   -3.7096    5.7432 H   0  0  0  0  0
    1.3632    3.1716   -2.0939 H   0  0  0  0  0
    1.1197    2.2517   -3.5132 H   0  0  0  0  0
    3.1318    4.6681   -1.8511 H   0  0  0  0  0
    4.3525    6.4595   -2.6749 H   0  0  0  0  0
    3.8679    6.1149   -4.2944 H   0  0  0  0  0
    6.3517    5.9888   -4.1184 H   0  0  0  0  0
    6.2158    5.0935   -2.5703 H   0  0  0  0  0
    7.0982    3.6037   -4.2164 H   0  0  0  0  0
    5.5205    3.0428   -3.6350 H   0  0  0  0  0
    5.7588    2.6338   -5.9892 H   0  0  0  0  0
    6.1742    4.3408   -6.3551 H   0  0  0  0  0
    3.9012    3.6709   -7.0323 H   0  0  0  0  0
    3.8534    5.0622   -6.0051 H   0  0  0  0  0
    3.3709    2.1591   -5.2524 H   0  0  0  0  0
    2.0777    3.3356   -5.5438 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6  9  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 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 53  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 56  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 36  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
 36 74  1  0  0  0
M  CHG  2   3   1  37  -1
M  END

>  <Chemical Name>
UNII-HD099HOT7H

>  <PubChem CID>
6918496

>  <Formula>
C30H37Cl2IN2O2

>  <Molecular Weight>
655.442000

>  <IUPAC Name>
2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]

>  <Isomeric SMILES>
CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)C/C/5=C/CCCCCC5.[I-]

>  <InChI Std. ID>
InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;

>  <InChI Key>
FOAFBMYSXIGAOX-LQGGPMKRSA-N

