Molecule

ID:1168

General Information
Structure
MolImage
Molecular Formula
C₄₀H₄₈N₂O₆++
Molecular Mass
652.81892
Exact Mass
652.35123727
Charge
2
InChI
InChI=1S/C40H48N2O6/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/q+2/t31-,32+/m0/s1
InChIKey
JFXBEKISTKFVAB-AJQTZOPKSA-N
Canonic Smiles
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C
Isomeric Smiles
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
2.36
LOG S
-8.05
Solubility (Water)
6.42e-06 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation