Molecule

ID:109354

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₃N₂NaO₆S₂
Molecular Mass
616.72329
Exact Mass
616.16777307
Charge
0
InChI
InChI=1S/C31H34N2O6S2.Na/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30;/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39);/q;+1/p-1
InChIKey
UWGCNDBLFSEBDW-UHFFFAOYSA-M
Canonic Smiles
CC[N+](=C1C=C/C(=C(\c2cc(cc3c2ccc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na+]
Isomeric Smiles
[Na+].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.3332849
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
2.6876607
LogD (pH = 7.4)
1.7846104
Log P
3.0346255
Molar Refractivity
186.0215
Polarizability
64.77436
Polar Surface Area
120.65
Rotatable Bonds
9
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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