
 CID 44448670

 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.1713   -2.2996   -1.8103 C   0  0  0  0  0
    0.4639   -1.0495   -2.3966 C   0  0  0  0  0
    1.7899   -0.7201   -1.7276 C   0  0  0  0  0
    1.6411   -0.6306   -0.2384 N   0  0  0  0  0
    0.9825    0.1829   -0.0457 H   0  0  0  0  0
    0.9771   -1.8282    0.3830 C   0  0  0  0  0
   -0.3409   -2.1536   -0.3052 C   0  0  0  0  0
    2.9001   -0.2581    0.5159 C   0  0  0  0  0
    3.6081    0.9427   -0.1039 C   0  0  0  0  0
    4.7418    1.4773    0.7891 C   0  0  0  0  0
    5.4914    2.7158    0.1925 C   0  0  0  0  0
    6.6276    3.2424    1.0909 C   0  0  0  0  0
    6.6376    3.0483    2.4858 C   0  0  0  0  0
    7.6688    3.5534    3.2859 C   0  0  0  0  0
    8.7147    4.2706    2.7138 C   0  0  0  0  0
    8.7169    4.5035    1.3442 C   0  0  0  0  0
    7.6782    4.0122    0.5476 C   0  0  0  0  0
    5.9627    2.3433   -1.2320 C   0  0  0  0  0
    5.2783    2.8179   -2.3687 C   0  0  0  0  0
    5.6545    2.4290   -3.6552 C   0  0  0  0  0
    6.7322    1.5687   -3.8321 C   0  0  0  0  0
    7.4305    1.0903   -2.7258 C   0  0  0  0  0
    7.0444    1.4640   -1.4359 C   0  0  0  0  0
    4.5818    3.8166    0.0933 O   0  0  0  0  0
   -0.1024    1.7438    0.6495 Cl  0  0  0  0  0
    0.4571   -3.1713   -2.0296 H   0  0  0  0  0
   -1.1441   -2.4777   -2.2802 H   0  0  0  0  0
   -0.2253   -0.2029   -2.2888 H   0  0  0  0  0
    0.6248   -1.1877   -3.4714 H   0  0  0  0  0
    2.1394    0.2467   -2.1010 H   0  0  0  0  0
    2.5442   -1.4868   -1.9339 H   0  0  0  0  0
    1.6775   -2.6667    0.2955 H   0  0  0  0  0
    0.8132   -1.6102    1.4439 H   0  0  0  0  0
   -0.7471   -3.0834    0.1079 H   0  0  0  0  0
   -1.0775   -1.3697   -0.0950 H   0  0  0  0  0
    3.5555   -1.1370    0.5060 H   0  0  0  0  0
    2.6031   -0.0521    1.5508 H   0  0  0  0  0
    2.8972    1.7497   -0.3066 H   0  0  0  0  0
    4.0278    0.6241   -1.0618 H   0  0  0  0  0
    5.4522    0.6652    0.9917 H   0  0  0  0  0
    4.2804    1.7499    1.7471 H   0  0  0  0  0
    5.8341    2.5194    2.9897 H   0  0  0  0  0
    7.6467    3.3958    4.3618 H   0  0  0  0  0
    9.5125    4.6640    3.3356 H   0  0  0  0  0
    9.5189    5.0800    0.8903 H   0  0  0  0  0
    7.6943    4.2440   -0.5170 H   0  0  0  0  0
    4.4289    3.4929   -2.2559 H   0  0  0  0  0
    5.1070    2.8063   -4.5139 H   0  0  0  0  0
    7.0340    1.2767   -4.8359 H   0  0  0  0  0
    8.2819    0.4299   -2.8664 H   0  0  0  0  0
    7.6057    1.0784   -0.5866 H   0  0  0  0  0
    3.8130    3.6534    0.6615 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 24  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
M  CHG  2   4   1  25  -1
M  END

>  <Chemical Name>
CID 44448670

>  <PubChem CID>
44448670

>  <Formula>
C21H28ClNO

>  <Molecular Weight>
345.911000

>  <IUPAC Name>
1,1-diphenyl-4-piperidin-1-ium-1-ylbutan-1-ol;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC[NH+](CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]

>  <Isomeric SMILES>
C1CC[NH+](CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]

>  <InChI Std. ID>
InChI=1S/C21H27NO.ClH/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22;/h1-2,4-7,11-14,23H,3,8-10,15-18H2;1H

>  <InChI Key>
AVZIYZHXZAYGJS-UHFFFAOYSA-N

