Molecule

ID:299

General Information
Structure
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Molecular Formula
C₄₀H₄₈I₂N₂O₆
Molecular Mass
906.62786
Exact Mass
906.16018327
Charge
0
InChI
InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1
InChIKey
DIGFQJFCDPKEPF-OIUSMDOTSA-L
Canonic Smiles
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C.[I-].[I-]
Isomeric Smiles
[I-].[I-].O1c2c3[C@H]([N+](CCc3cc(OC)c2OC)(C)C)Cc2cc(Oc3cc4[C@@H]([N+](CCc4cc3OC)(C)C)Cc3ccc1cc3)c(OC)cc2
Calculated Properties
JChem
Acid pKa
12.994155
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.8464106
LogD (pH = 7.4)
-1.8464094
Log P
-1.8464106
Molar Refractivity
211.9418
Polarizability
73.147705
Polar Surface Area
55.38
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.81
LOG S
-6.87
Solubility (Water)
1.23e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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