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

ID: ALA3276163

Chembl Id: CHEMBL3276163

PubChem CID: 12292017

Max Phase: Preclinical

Molecular Formula: C30H42Br2N2O4

Molecular Weight: 494.68

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H42N2O4.2BrH/c1-23(33)9-7-19-31(3,4)21-29(35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30(36)22-32(5,6)20-8-10-24(2)34;;/h11-18H,7-10,19-22H2,1-6H3;2*1H/q+2;;/p-2

Standard InChI Key:  OHRLOYQRKHRRCM-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: 494.68

Molecular Weight (Monoisotopic): 494.3134

AlogP: 4.61

#Rotatable Bonds: 15

Polar Surface Area: 68.28

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -5.14

CX LogD: -5.14

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 0.14

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