TETRASODIUM 3-[[4-[[[[4-[(2-AMINO-8-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]-3-SULPHONATOPHENYL]AMINO]CARBONYL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXY-7-(PHENYLAMINO)NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key JRJCNERLGKHTBE-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4C=CC=CC4)C(=C1)S(=O)(=O)[O-])NC5=CC=C(N=NC6=C(N)C=CC7=CC(=CC(O)=C76)S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-]
InChI
InChI=1/C39H30N8O15S4.4Na/c40-28-11-6-20-15-26(63(51,52)53)19-31(48)35(20)36(28)46-44-29-12-8-24(17-32(29)64(54,55)56)42-39(50)43-25-9-13-30(33(18-25)65(57,58)59)45-47-37-34(66(60,61)62)16-21-14-23(7-10-27(21)38(37)49)41-22-4-2-1-3-5-22;;;;/h1-19,41,48-49H,40H2,(H2,42,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H30N8O15S4
Molecular Weight 1066.0
AlogP -6.58
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 401.37
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 6771-82-0
NORMAN SUSDAT
CONTENTS