Molecule

ID:110172

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₉IN₂
Molecular Mass
532.45843
Exact Mass
532.13754694
Charge
0
InChI
InChI=1S/C29H29N2.HI/c1-3-30-22-20-24(26-16-10-12-18-28(26)30)14-8-6-5-7-9-15-25-21-23-31(4-2)29-19-13-11-17-27(25)29;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
LUQKIGFQQBCZCS-UHFFFAOYSA-M
Canonic Smiles
CCn1cc/c(=C\C=C\C=C\C=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
Isomeric Smiles
[I-].CCn1cc/c(=C\C=C\C=C\C=C\c2cc[n+](CC)c3c2cccc3)/c2ccccc12
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4120238
LogD (pH = 7.4)
2.412071
Log P
2.4120715
Molar Refractivity
139.3641
Polarizability
52.098606
Polar Surface Area
7.12
Rotatable Bonds
6
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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