TRISODIUM 4-HYDROXY-5-[[2-HYDROXY-4-[[3-HYDROXY-4-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AMINO]PHENYL]AZO]-3-[(4-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key HZRDKBJAWNKKKU-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(C=C3O)NC4=CC=C(N=NC5=CC(=CC6=CC(=C(N=NC7=CC=C(OC)C=C7)C(O)=C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C(O)=C4)C=C2)C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C41H31N9O15S3.3Na/c1-65-29-11-6-25(7-12-29)45-49-40-38(68(62,63)64)17-22-16-30(66(56,57)58)21-34(39(22)41(40)53)48-47-32-14-9-27(19-36(32)52)42-26-8-13-31(35(51)18-26)46-44-24-4-2-23(3-5-24)43-33-15-10-28(50(54)55)20-37(33)67(59,60)61;;;/h2-21,42-43,51-53H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H32N9O15S3
Molecular Weight 1051.06
AlogP -0.54
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 382.88
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 85631-87-4
NORMAN SUSDAT
PubChem 25040025
CONTENTS