hexadecyltributylphosphonium bromide

ID: ALA380900

PubChem CID: 44406809

Max Phase: Preclinical

Molecular Formula: C40H86Br2P2

Molecular Weight: 629.08

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C40H86P2.2BrH/c1-7-13-33-41(34-14-8-2,35-15-9-3)39-31-29-27-25-23-21-19-20-22-24-26-28-30-32-40-42(36-16-10-4,37-17-11-5)38-18-12-6;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  KILOVTDHFPULCQ-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 44 41  0  0  0  0  0  0  0  0999 V2000
    8.7933  -26.0646    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547  -27.2940    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371  -26.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759  -27.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888  -26.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018  -27.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194  -26.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324  -27.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453  -26.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583  -27.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758  -26.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887  -27.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017  -26.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7147  -27.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323  -26.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1452  -27.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8582  -26.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712  -27.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2887  -26.8461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722  -27.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405  -28.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847  -27.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025  -27.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536  -28.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440  -29.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571  -30.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900  -26.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980  -25.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200  -25.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0017  -26.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7027  -27.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682  -26.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193  -26.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319  -26.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1495  -26.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299  -27.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9439  -28.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7711  -28.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2794  -25.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589  -24.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -23.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076  -28.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643  -26.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587  -25.9275    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 22 23  1  0
 21 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 43 27  1  0
  2  3  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  6  7  1  0
 19 30  1  0
 14 15  1  0
 19 31  1  0
 19 32  1  0
 15 16  1  0
 30 33  1  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
  3  4  1  0
 31 36  1  0
 17 18  1  0
 36 37  1  0
  8  9  1  0
 37 38  1  0
 18 19  1  0
 32 39  1  0
 39 40  1  0
  2 20  1  0
 40 41  1  0
  9 10  1  0
 23 42  1  0
  2 21  1  0
  2 43  1  0
  4  5  1  0
 20 22  1  0
M  CHG  4   1  -1   2   1  19   1  44  -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: 629.08

Molecular Weight (Monoisotopic): 628.6194

AlogP: 15.28

#Rotatable Bonds: 35

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: 14.24

CX LogD: 14.24

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.05

Np Likeness Score: 0.07

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