1,12-Bis(tributyl phosphonium)dodecane dibromide

ID: ALA202870

PubChem CID: 4219629

Max Phase: Preclinical

Molecular Formula: C36H78Br2P2

Molecular Weight: 572.97

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1,12-Bis(Tributyl Phosphonium)Dodecane Dibromide | CHEMBL202870|1,12-Bis(tributyl phosphonium)dodecane dibromide|SCHEMBL1878930|CHEMBL1181969|BDBM50180992|1,10-Bis(Tributylphosphonium)dodecane, dibromide|tributyl(12-tributylphosphaniumyldodecyl)phosphonium

Canonical SMILES:  CCCC[P+](CCCC)(CCCC)CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-]

Standard InChI:  InChI=1S/C36H78P2.2BrH/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6;;/h7-36H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  ZQHJAOSIJREVKP-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 40 37  0  0  0  0  0  0  0  0999 V2000
   10.4842    0.0957    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -1.2991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765   -0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099   -1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3367   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0478   -0.8615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -3.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -4.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7589   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4652   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385    0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6236    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0338    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4691    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4641    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0530   -2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4705   -3.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584   -3.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.0730    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 20 21  1  0
  4  5  1  0
 18 22  1  0
 10 11  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
 17 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  2  3  1  0
 15 28  1  0
 13 14  1  0
 15 29  1  0
  6  7  1  0
 15 30  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
  2 16  1  0
 32 33  1  0
  7  8  1  0
 28 34  1  0
  2 17  1  0
 34 35  1  0
  3  4  1  0
 35 36  1  0
  2 18  1  0
 29 37  1  0
  8  9  1  0
 37 38  1  0
 16 19  1  0
 38 39  1  0
 19 20  1  0
M  CHG  4   1  -1   2   1  15   1  40  -1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 572.97

Molecular Weight (Monoisotopic): 572.5568

AlogP: 13.72

#Rotatable Bonds: 31

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 12.46

CX LogD: 12.46

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.06

Np Likeness Score: 0.08

References

1. Ng CK, Obando D, Widmer F, Wright LC, Sorrell TC, Jolliffe KA..  (2006)  Correlation of antifungal activity with fungal phospholipase inhibition using a series of bisquaternary ammonium salts.,  49  (2): [PMID:16420066] [10.1021/jm0508843]

Source

Source(1):

• Scientific Literature