
 BDBM50271870

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.6607   -2.7494   -5.2350 C   0  0  0  0  0
    2.1388   -2.7877   -4.8372 C   0  0  0  0  0
    2.9557   -1.7459   -5.6110 C   0  0  0  0  0
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    2.3299   -2.6186   -3.3230 C   0  0  0  0  0
    4.4285   -0.1864   -3.2130 C   0  0  0  0  0
    5.2154    0.8616   -3.8658 N   0  0  0  0  0
    5.9185    0.7620   -5.0135 C   0  0  0  0  0
    6.2348   -0.3044   -5.7773 N   0  0  0  0  0
    6.8487    0.2098   -7.0186 C   0  0  0  0  0
    6.7833    1.7708   -6.8976 C   0  0  0  0  0
    6.2910    1.9594   -5.5500 N   0  0  0  0  0
    5.6921    3.0350   -4.7966 C   0  0  0  0  0
    5.1833    2.3162   -3.4955 C   0  0  0  0  0
    6.1216    2.5533   -2.2979 C   0  0  0  0  0
    6.2551    4.0133   -1.8237 C   0  0  0  0  0
    4.9271    4.5862   -1.3321 C   0  0  0  0  0
    7.3065    4.1013   -0.7132 C   0  0  0  0  0
    5.8656    2.3849   -7.9404 C   0  0  0  0  0
    0.1065   -3.5488   -4.7321 H   0  0  0  0  0
    0.5496   -2.8994   -6.3146 H   0  0  0  0  0
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    2.5136   -3.7818   -5.1145 H   0  0  0  0  0
    2.7350   -1.8113   -6.6831 H   0  0  0  0  0
    4.0173   -1.9904   -5.5041 H   0  0  0  0  0
    3.3335    0.3775   -5.6995 H   0  0  0  0  0
    1.6751   -0.0358   -5.3591 H   0  0  0  0  0
    2.5597    0.8482   -3.3420 H   0  0  0  0  0
    2.3425   -1.1221   -1.7677 H   0  0  0  0  0
    1.0499   -0.9324   -2.9357 H   0  0  0  0  0
    3.3467   -2.9342   -3.0584 H   0  0  0  0  0
    1.6523   -3.2907   -2.7824 H   0  0  0  0  0
    4.8844   -1.1543   -3.4445 H   0  0  0  0  0
    4.5266   -0.0498   -2.1300 H   0  0  0  0  0
    6.0637   -1.2632   -5.5067 H   0  0  0  0  0
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    7.8862   -0.1355   -7.0528 H   0  0  0  0  0
    7.7908    2.1928   -6.9743 H   0  0  0  0  0
    6.4277    3.8191   -4.6150 H   0  0  0  0  0
    4.8484    3.4432   -5.3622 H   0  0  0  0  0
    4.1541    2.6089   -3.2683 H   0  0  0  0  0
    7.1190    2.1735   -2.5592 H   0  0  0  0  0
    5.7825    1.9329   -1.4582 H   0  0  0  0  0
    6.6099    4.6406   -2.6484 H   0  0  0  0  0
    4.4991    3.9696   -0.5348 H   0  0  0  0  0
    4.1981    4.6497   -2.1454 H   0  0  0  0  0
    5.0647    5.5993   -0.9385 H   0  0  0  0  0
    7.0146    3.5099    0.1610 H   0  0  0  0  0
    7.4462    5.1388   -0.3909 H   0  0  0  0  0
    8.2755    3.7314   -1.0657 H   0  0  0  0  0
    4.8493    1.9840   -7.8580 H   0  0  0  0  0
    6.2343    2.1837   -8.9510 H   0  0  0  0  0
    5.8024    3.4698   -7.8083 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
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 11 37  1  0  0  0
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M  CHG  1   9   1
M  END

>  <Chemical Name>
BDBM50271870

>  <PubChem CID>
44586544

>  <Formula>
C18H34N3+

>  <Molecular Weight>
292.491000

>  <IUPAC Name>
(3S,6R)-3-methyl-7-[(4-methylcyclohexyl)methyl]-6-(2-methylpropyl)-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]imidazol-7-ium

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
0

>  <Canonical SMILES>
CC1CCC(CC1)C[N+]2=C3NCC(N3CC2CC(C)C)C

>  <Isomeric SMILES>
C[C@H]1CNC2=[N+]([C@@H](CN12)CC(C)C)CC3CCC(CC3)C

>  <InChI Std. ID>
InChI=1S/C18H33N3/c1-13(2)9-17-12-20-15(4)10-19-18(20)21(17)11-16-7-5-14(3)6-8-16/h13-17H,5-12H2,1-4H3/p+1/t14?,15-,16?,17+/m0/s1

>  <InChI Key>
APOUUTUFHCRHAM-ODZFXCKXSA-O

