
 xylometazoline

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.4124    0.5127    1.2917 C   0  0  0  0  0
    2.8424    0.4156    0.8244 C   0  0  0  0  0
    3.5814    1.6089    0.7212 C   0  0  0  0  0
    4.9112    1.6369    0.2689 C   0  0  0  0  0
    5.4936    0.4081   -0.0685 C   0  0  0  0  0
    4.7837   -0.8064    0.0140 C   0  0  0  0  0
    3.4340   -0.8062    0.4345 C   0  0  0  0  0
    2.6473   -2.1049    0.4956 C   0  0  0  0  0
    2.7953   -2.8592    1.7990 C   0  0  0  0  0
    2.7069   -4.1663    1.8302 N   0  0  0  0  0
    2.8692   -4.5084    3.2720 C   0  0  0  0  0
    3.3913   -3.2433    3.9601 C   0  0  0  0  0
    3.0024   -2.2348    3.0066 N   0  0  0  0  0
    5.4911   -2.0769   -0.3844 C   0  0  0  0  0
    5.6567    2.9780    0.1465 C   0  0  0  0  0
    5.7257    3.6663    1.5269 C   0  0  0  0  0
    7.1073    2.8443   -0.3700 C   0  0  0  0  0
    4.9053    3.8969   -0.8424 C   0  0  0  0  0
    1.1397   -0.3270    1.9355 H   0  0  0  0  0
    0.7404    0.5437    0.4301 H   0  0  0  0  0
    1.2553    1.4178    1.8873 H   0  0  0  0  0
    3.0910    2.5420    0.9949 H   0  0  0  0  0
    6.5218    0.3687   -0.4187 H   0  0  0  0  0
    2.9394   -2.7641   -0.3299 H   0  0  0  0  0
    1.5796   -1.9201    0.3318 H   0  0  0  0  0
    1.8940   -4.8029    3.6763 H   0  0  0  0  0
    3.5645   -5.3445    3.3947 H   0  0  0  0  0
    4.4816   -3.2736    4.0576 H   0  0  0  0  0
    2.9405   -3.0854    4.9436 H   0  0  0  0  0
    3.5309   -1.3681    2.9873 H   0  0  0  0  0
    5.4414   -2.8131    0.4231 H   0  0  0  0  0
    6.5515   -1.8993   -0.5918 H   0  0  0  0  0
    5.0439   -2.4920   -1.2925 H   0  0  0  0  0
    4.7324    3.9052    1.9216 H   0  0  0  0  0
    6.2824    4.6090    1.4704 H   0  0  0  0  0
    6.2270    3.0260    2.2620 H   0  0  0  0  0
    7.1400    2.3961   -1.3699 H   0  0  0  0  0
    7.7194    2.2304    0.3006 H   0  0  0  0  0
    7.5927    3.8251   -0.4417 H   0  0  0  0  0
    4.8094    3.4223   -1.8261 H   0  0  0  0  0
    5.4348    4.8466   -0.9801 H   0  0  0  0  0
    3.8954    4.1412   -0.4959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
M  END

>  <Chemical Name>
xylometazoline

>  <PubChem CID>
5709

>  <Formula>
C16H24N2

>  <Molecular Weight>
244.382000

>  <IUPAC Name>
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)

>  <InChI Key>
HUCJFAOMUPXHDK-UHFFFAOYSA-N

