1,12-Bis(triisopentyl ammonium)dodecane dichloride

ID: ALA199803

PubChem CID: 11707419

Max Phase: Preclinical

Molecular Formula: C42H90Cl2N2

Molecular Weight: 623.20

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1,12-Bis(Triisopentyl Ammonium)Dodecane Dichloride | CHEMBL199803|1,12-Bis(triisopentyl ammonium)dodecane dichloride

Canonical SMILES:  CC(C)CC[N+](CCCCCCCCCCCC[N+](CCC(C)C)(CCC(C)C)CCC(C)C)(CCC(C)C)CCC(C)C.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C42H90N2.2ClH/c1-37(2)23-31-43(32-24-38(3)4,33-25-39(5)6)29-21-19-17-15-13-14-16-18-20-22-30-44(34-26-40(7)8,35-27-41(9)10)36-28-42(11)12;;/h37-42H,13-36H2,1-12H3;2*1H/q+2;;/p-2

Standard InChI Key:  FBISOZHNILTBIM-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

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M  CHG  4   1  -1   2   1  15   1  46  -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: 623.20

Molecular Weight (Monoisotopic): 622.7093

AlogP: 12.80

#Rotatable Bonds: 31

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: 0.11

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