DISODIUM 2-METHYL-4-[[4-[[4-[(3-TOLYL)AMINO]PHENYL][4-[(3-METHYL-4-SULPHONATOPHENYL)AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMINO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key BSYWGPDWFWXDCJ-FBASBXHASA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=C2C=CC(C=C2)=C(C3=CC=C(C=C3)NC4=CC=CC(=C4)C)C5=CC=C(C=C5)NC6=CC=C(C(=C6)C)S(=O)(=O)[O-])C=C1C
InChI
InChI=1/C40H35N3O6S2.2Na/c1-26-5-4-6-35(23-26)41-32-13-7-29(8-14-32)40(30-9-15-33(16-10-30)42-36-19-21-38(27(2)24-36)50(44,45)46)31-11-17-34(18-12-31)43-37-20-22-39(28(3)25-37)51(47,48)49;;/h4-25,41-42H,1-3H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H35N3O6S2
Molecular Weight 761.16
AlogP 2.62
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 150.82
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 95873-57-7
NORMAN SUSDAT
CONTENTS