
 Phentolamine mesylate

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.1614   -1.3733   -1.3987 C   0  0  0  0  0
    2.6126   -1.0499   -1.2059 C   0  0  0  0  0
    3.4411   -1.8896   -0.4620 C   0  0  0  0  0
    4.8110   -1.6227   -0.3564 C   0  0  0  0  0
    5.4057   -0.5253   -1.0022 C   0  0  0  0  0
    4.5479    0.3295   -1.7133 C   0  0  0  0  0
    3.1752    0.0690   -1.8220 C   0  0  0  0  0
    6.8123   -0.3250   -0.9348 N   0  0  0  0  0
    7.2536    1.0918   -0.8609 C   0  0  0  0  0
    7.4656    1.6959   -2.2451 C   0  0  0  0  0
    7.2780    2.9779   -2.4572 N   0  0  0  0  0
    7.5545    3.1459   -3.9146 C   0  0  0  0  0
    7.5446    1.7364   -4.5156 C   0  0  0  0  0
    7.8221    0.9464   -3.3430 N   0  0  0  0  0
    7.8007   -1.3463   -0.9182 C   0  0  0  0  0
    7.5598   -2.5797   -1.5609 C   0  0  0  0  0
    8.5020   -3.6100   -1.5376 C   0  0  0  0  0
    9.7209   -3.4446   -0.9025 C   0  0  0  0  0
    9.9940   -2.2372   -0.2721 C   0  0  0  0  0
    9.0438   -1.2059   -0.2766 C   0  0  0  0  0
    8.2548   -4.8130   -2.1326 O   0  0  0  0  0
    0.6392    1.2488    1.7197 C   0  0  0  0  0
    2.2551    1.2669    2.4604 S   0  0  0  0  0
    2.2484    2.1531    3.5968 O   0  0  0  0  0
    2.7603   -0.0866    2.5275 O   0  0  0  0  0
    3.0434    1.9829    1.2505 O   0  0  0  0  0
    0.8197   -2.1216   -0.6765 H   0  0  0  0  0
    0.9987   -1.7673   -2.4071 H   0  0  0  0  0
    0.5455   -0.4788   -1.2644 H   0  0  0  0  0
    3.0358   -2.7646    0.0425 H   0  0  0  0  0
    5.4182   -2.2919    0.2512 H   0  0  0  0  0
    4.9267    1.2008   -2.2400 H   0  0  0  0  0
    2.5552    0.7398   -2.4139 H   0  0  0  0  0
    8.1828    1.2365   -0.3048 H   0  0  0  0  0
    6.5122    1.6981   -0.3230 H   0  0  0  0  0
    6.7958    3.7836   -4.3776 H   0  0  0  0  0
    8.5343    3.6218   -4.0346 H   0  0  0  0  0
    8.2942    1.6090   -5.3010 H   0  0  0  0  0
    6.5531    1.4914   -4.9113 H   0  0  0  0  0
    7.5307   -0.0274   -3.3239 H   0  0  0  0  0
    6.6272   -2.7319   -2.0949 H   0  0  0  0  0
   10.4478   -4.2512   -0.8906 H   0  0  0  0  0
   10.9429   -2.0967    0.2396 H   0  0  0  0  0
    9.3042   -0.3081    0.2735 H   0  0  0  0  0
    7.3334   -4.8234   -2.4382 H   0  0  0  0  0
    0.7142    0.8204    0.7206 H   0  0  0  0  0
    0.2593    2.2712    1.6743 H   0  0  0  0  0
   -0.0115    0.6309    2.3406 H   0  0  0  0  0
    3.6478    1.3189    0.8440 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
Phentolamine mesylate

>  <PubChem CID>
91430

>  <Formula>
C18H23N3O4S

>  <Molecular Weight>
377.459000

>  <IUPAC Name>
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;methanesulfonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O.CS(=O)(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O.CS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)

>  <InChI Key>
OGIYDFVHFQEFKQ-UHFFFAOYSA-N

