Molecule

ID:130813

General Information
Structure
MolImage
Molecular Formula
C₅₀H₈₁IN₂
Molecular Mass
837.09601
Exact Mass
836.5444486
Charge
0
InChI
InChI=1S/C50H81N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-43-52(44-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48-40-37-46(38-41-48)36-39-47-42-45-51(3)50-35-31-30-34-49(47)50;/h30-31,34-42,45H,4-29,32-33,43-44H2,1-3H3;1H/q+1;/p-1
InChIKey
WOBDCJVYXGTTRP-UHFFFAOYSA-M
Canonic Smiles
CCCCCCCCCCCCCCCCN(c1ccc(cc1)/C=C/c1cc[n+](c2c1cccc2)C)CCCCCCCCCCCCCCCC.[I-]
Isomeric Smiles
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(cc1)/C=C/c1cc[n+](c2c1cccc2)C.[I-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
13.022857
LogD (pH = 7.4)
13.58162
Log P
13.596414
Molar Refractivity
234.4388
Polarizability
92.54255
Polar Surface Area
7.12
Rotatable Bonds
33
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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