1-NAPHTHALENESULFONIC ACID, 3-[[7-[[4-[(1,8-DIHYDROXY-4-SULFO-2-NAPHTHALENYL)AZO]-3,3-DIMETHYL[1,1-BIPHENYL]-4-YL]AZO]-8-HYDROXY-6-SULFO-2-NAPHTHALENYL]AZO]-4,5-DIHYDROXY-, TRISODIUM SALT

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

Structure

InChI Key ZADHJLDTNUDRBW-MBIXJHGMSA-N
Smiles [Na+].[Na+].[Na+].Cc1cc(ccc1NN=C/2C=C(c3cccc(O)c3C2=O)[S]([O-])(=O)=O)c4ccc(NN=C/5C(=O)c6cc(NN=C7C=C(c8cccc(O)c8C7=O)[S]([O-])(=O)=O)ccc6C=C5[S]([O-])(=O)=O)c(C)c4
InChI
InChI=1S/C44H32N6O14S3/c1-21-15-23(10-13-30(21)46-49-33-20-37(66(59,60)61)28-6-4-8-35(52)40(28)44(33)55)24-11-14-31(22(2)16-24)47-50-41-38(67(62,63)64)17-25-9-12-26(18-29(25)42(41)53)45-48-32-19-36(65(56,57)58)27-5-3-7-34(51)39(27)43(32)54/h3-20,32-33,41,51-52H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b48-45+,49-46+,50-47+

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H32N6O14S3
Molecular Weight 964.11
AlogP 8.11
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 328.94
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 7082-31-7
NORMAN SUSDAT
CONTENTS