Chem Cetyl Pyridinium Bromide Molychem

Compound 365
  CheckMol                        TMF02:r0:m0
MF=C21H38BrN MW=384.44
 23 22  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    0.0948   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.4098   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.6442    0.1066   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.3932   -1.1966   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    2.7249   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4024    1.4217   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.1514   -2.4879   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    2.7367   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4169   -3.7793   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -5.0707   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -6.3620   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -7.6534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -8.9448   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225  -10.2361   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761  -11.5275   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343  -12.8188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879  -14.1102   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462  -15.4016   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998  -16.6929   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699  -17.9843   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235  -19.2756   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817  -20.5670   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  2  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  5  8  1  0  0  0  0
  6  9 02  0  1  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7  9 01  0  1  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  END

Cetyl Pyridinium Bromide

₹ 0.00 0.00

Chemical Name - Cetyl Pyridinium Bromide
Mol Weight - 304.54
Smiles - CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]

Property Name	Property Value
Mol Name	Cetyl Pyridinium Bromide
Molweight	304.54
Monoisotopic Mass	304.300424
Clogp	3.3527
Clogs	-4.269
H Acceptors	1
Total Surface Area	289.22
Relative Psa	0.0095429
Polar Surface Area	3.88
Druglikeness	-20.686
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.90909
Molecular Flexibility	0.47975
Molecular Complexity	0.47083
Fragments	2
Non H Atoms	22
Non Ch Atoms	1
Electronegative Atoms	1
Rotatable Bonds	15
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	16
Symmetric Atoms	2
Aromatic Nitrogens	1
Smiles	CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey	InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
InChI	DVBJBNKEBPCGSY-UHFFFAOYSA-M

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Cetyl Pyridinium Bromide