(2,3-Bis-octadec-9-enoyloxy-propyl)-trimethyl-ammonium chloride

ID: ALA133173

Cas Number: 132172-61-3

PubChem CID: 11636182

Product Number: D421240, Order Now?

Max Phase: Preclinical

Molecular Formula: C42H80ClNO4

Molecular Weight: 663.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]

Standard InChI:  InChI=1S/C42H80NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,40H,6-19,24-39H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;

Standard InChI Key:  KSXTUUUQYQYKCR-LQDDAWAPSA-M

Molfile:  

     RDKit          2D

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M  CHG  2   1  -1   2   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: 663.11

Molecular Weight (Monoisotopic): 662.6082

AlogP: 12.22

#Rotatable Bonds: 35

Polar Surface Area: 52.60

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.60

CX LogD: 9.60

Aromatic Rings: ┄

Heavy Atoms: 47

QED Weighted: 0.03

Np Likeness Score: 0.56

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