Molecule

ID:137015

General Information
Structure
MolImage
Molecular Formula
C₃₆H₈₀N₂O₈
Molecular Mass
669.029
Exact Mass
668.59146753
Charge
0
InChI
InChI=1S/C30H66N2.2C3H6O3.2H2O/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;2*1-2(4)3(5)6;;/h7-30H2,1-6H3;2*2,4H,1H3,(H,5,6);2*1H2/q+2;;;;/p-2/t;2*2-;;/m.00../s1
InChIKey
NHZWNKJJJHGIIH-LABMDJICSA-L
Canonic Smiles
C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.CCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.O.O
Isomeric Smiles
CCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.O.O
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
1.2939945
LogD (pH = 7.4)
1.2939945
Log P
1.2939945
Molar Refractivity
171.788
Polarizability
59.031677
Polar Surface Area
0.0
Rotatable Bonds
27
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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