TETRASODIUM 2-[[2-AMINO-6-[[4-[[4-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]-7-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHOXYPHENYL]AZO]-5-HYDROXY-7-SULPHONATO-1-NAPHTHYL]AZO]-5-NITROBENZOATE

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

Structure

InChI Key IZOQBFQNGWEGKO-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC=3C=C(OC)C(N=NC=4C(O)=C5C=CC(N)=C(N=NC6=CC=C(C=C6C(=O)[O-])[N+](=O)[O-])C5=CC4S(=O)(=O)[O-])=CC3OC)C=7C=C(C=CC27)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C42H30N10O16S2.4Na/c1-67-35-18-33(49-51-39-37(70(64,65)66)16-25-23(40(39)54)7-8-28(43)38(25)50-47-31-9-4-20(52(59)60)14-26(31)41(55)56)36(68-2)17-32(35)48-46-30-11-10-29(22-6-5-21(15-24(22)30)69(61,62)63)45-44-19-3-12-34(53)27(13-19)42(57)58;;;;/h3-18,53-54H,43H2,1-2H3,(H,55,56)(H,57,58)(H,61,62,63)(H,64,65,66);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H31N10O16S2
Molecular Weight 1082.06
AlogP -5.45
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 421.62
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 6409-86-5
NORMAN SUSDAT
PubChem 25043517
CONTENTS