[4,4'-Biphenylylenebis(2-oxoethylene)]bis(1-pentyldimethylammonium bromide)

ID: ALA3276164

Chembl Id: CHEMBL3276164

PubChem CID: 12292019

Max Phase: Preclinical

Molecular Formula: C30H46Br2N2O2

Molecular Weight: 466.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCCCC)cc2)cc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C30H46N2O2.2BrH/c1-7-9-11-21-31(3,4)23-29(33)27-17-13-25(14-18-27)26-15-19-28(20-16-26)30(34)24-32(5,6)22-12-10-8-2;;/h13-20H,7-12,21-24H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  UZCYXFHUDUOHDI-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: 466.71

Molecular Weight (Monoisotopic): 466.3548

AlogP: 6.25

#Rotatable Bonds: 15

Polar Surface Area: 34.14

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.27

CX LogD: -2.27

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: 0.01

References

1. Haarstad VB, Domer FR, Chihal DM, Rege AB, Charles HC..  (1976)  Synthesis and structure-toxicity relationships of three new stable analogues of acetyl-seco-hemicholinium-3.,  19  (6): [PMID:950641] [10.1021/jm00228a004]

Source

Source(1):

• Scientific Literature