Molecule

ID:3822

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₀N₄++
Molecular Mass
456.6654
Exact Mass
456.3252973
Charge
2
InChI
InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
InChIKey
PCSWXVJAIHCTMO-UHFFFAOYSA-P
Canonic Smiles
Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N
Isomeric Smiles
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-3.59
LogD (pH = 5.5)
-3.59
Log P
-3.59
Rotatable Bonds
11
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-0.34
Polar Surface Area
59.80
Polarizability
56.76
Molar Refractivity
147.00
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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