1,12-bis(tributylammonium)dodecane dichloride

ID: ALA410670

Chembl Id: CHEMBL410670

PubChem CID: 44452473

Max Phase: Preclinical

Molecular Formula: C35H76Cl2N2

Molecular Weight: 525.01

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1,12-Bis(Tributylammonium)Dodecane Dichloride | CHEMBL410670|1,12-bis(tributylammonium)dodecane dichloride

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

Standard InChI:  InChI=1S/C35H76N2.2ClH/c1-7-13-29-36(28-12-6,30-14-8-2)34-26-24-22-20-18-19-21-23-25-27-35-37(31-15-9-3,32-16-10-4)33-17-11-5;;/h7-35H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  WUTOEWBZXATWPJ-UHFFFAOYSA-L

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: 525.01

Molecular Weight (Monoisotopic): 524.5998

AlogP: 10.93

#Rotatable Bonds: 30

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: 3.52

CX LogD: 3.52

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.06

Np Likeness Score: 0.12

References

1. Tong Z, Widmer F, Sorrell TC, Guse Z, Jolliffe KA, Halliday C, Lee OC, Kong F, Wright LC, Chen SC..  (2007)  In vitro activities of miltefosine and two novel antifungal biscationic salts against a panel of 77 dermatophytes.,  51  (6): [PMID:17371821] [10.1128/aac.01382-06]

Source

Source(1):

• Scientific Literature