Molecule

ID:817

General Information
Structure
Loading...
Molecular Formula
C₃₆H₄₂Br₂N₂
Molecular Mass
662.54008
Exact Mass
660.17147335
Charge
0
InChI
InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2
InChIKey
WDEFPRUEZRUYNW-UHFFFAOYSA-L
Canonic Smiles
C[N+](C1c2ccccc2c2c1cccc2)(CCCCCC[N+](C1c2ccccc2c2c1cccc2)(C)C)C.[Br-].[Br-]
Isomeric Smiles
[Br-].[Br-].c1cccc2c1c1c(cccc1)C2[N+](CCCCCC[N+](C1c2ccccc2c2ccccc12)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
16.639652
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-0.2840138
LogD (pH = 7.4)
-0.2840138
Log P
-0.2840138
Molar Refractivity
184.4936
Polarizability
65.706406
Polar Surface Area
0.0
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...