(Bis-tetradecyloxy-phosphorylmethyl)-trimethyl-ammonium iodide

ID: ALA358562

PubChem CID: 10747044

Max Phase: Preclinical

Molecular Formula: C32H69INO3P

Molecular Weight: 546.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCOP(=O)(C[N+](C)(C)C)OCCCCCCCCCCCCCC.[I-]

Standard InChI:  InChI=1S/C32H69NO3P.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-37(34,32-33(3,4)5)36-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-32H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  SRNUIZJGFWWEEM-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

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    6.6792   -2.9167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9167   -2.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -2.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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M  CHG  2   1  -1   4   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: 546.88

Molecular Weight (Monoisotopic): 546.5010

AlogP: 11.28

#Rotatable Bonds: 30

Polar Surface Area: 35.53

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.81

CX LogD: 6.81

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.05

Np Likeness Score: 0.17

References

1. Floch V, Loisel S, Guenin E, Hervé AC, Clement JC, Yaouanc JJ, des Abbayes H, Férec C..  (2000)  Cation substitution in cationic phosphonolipids: a new concept to improve transfection activity and decrease cellular toxicity.,  43  (24): [PMID:11101353] [10.1021/jm000006z]

Source

Source(1):

• Scientific Literature