DISODIUM C-DECYL [4'-[(2-AMINO-8-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]-2,2'-DIMETHYL-5'-SULPHONATO[1,1'-BIPHENYL]-4-YL]CARBAMATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key MEFYLQBIFUVBPY-LSCNFHHLSA-N
Smiles [Na+].[Na+].CCCCCCCCCCOC(=O)Nc1ccc(c(C)c1)c2cc(c(NNC3=C4C(=O)C=C(C=C4C=CC3=N)[S]([O-])(=O)=O)cc2C)[S]([O-])(=O)=O
InChI
InChI=1S/C35H42N4O9S2/c1-4-5-6-7-8-9-10-11-16-48-35(41)37-25-13-14-27(22(2)17-25)28-21-32(50(45,46)47)30(18-23(28)3)38-39-34-29(36)15-12-24-19-26(49(42,43)44)20-31(40)33(24)34/h12-15,17-21,33,36,38H,4-11,16H2,1-3H3,(H,37,41)(H,42,43,44)(H,45,46,47)/b36-29?,39-34-

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H42N4O9S2
Molecular Weight 726.24
AlogP 7.16
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 212.38
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 71720-88-2
NORMAN SUSDAT
CONTENTS