Molecule

ID:108852

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₂Cl₂N₆S₂
Molecular Mass
751.91708
Exact Mass
750.30719305
Charge
0
InChI
InChI=1S/2C20H26N3S.2ClH/c2*1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;;/h2*9-14H,5-8H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKey
ZBXXZMJFDQMKML-UHFFFAOYSA-L
Canonic Smiles
CCN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](CC)CC)c1)CC.CCN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(CC)CC)CC.[Cl-].[Cl-]
Isomeric Smiles
[Cl-].[Cl-].CCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc3sc2c1.CCN(CC)c1cc2[s+]c3cc(ccc3nc2cc1)N(CC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.79513645
LogD (pH = 7.4)
0.80729896
Log P
0.80745625
Molar Refractivity
122.8754
Polarizability
40.118156
Polar Surface Area
18.61
Rotatable Bonds
11
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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