Molecule

ID:110670

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₅IN₂
Molecular Mass
538.50607
Exact Mass
538.18449713
Charge
0
InChI
InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1
InChIKey
QGKMIGUHVLGJBR-UHFFFAOYSA-M
Canonic Smiles
CC(CCn1cc/c(=C\c2cc[n+](c3c2cccc3)CCC(C)C)/c2c1cccc2)C.[I-]
Isomeric Smiles
[I-].CC(C)CCn1cc/c(=C\c2cc[n+](CCC(C)C)c3c2cccc3)/c2c1cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3385553
LogD (pH = 7.4)
3.3386436
Log P
3.3386447
Molar Refractivity
135.7555
Polarizability
52.776905
Polar Surface Area
7.12
Rotatable Bonds
7
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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