HEXASODIUM 4-AMINO-3,6-BIS[[4-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key RVPGUBORVDMUDA-UHFFFAOYSA-H
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(N=NC4=C(O)C=5C(C=C4S(=O)(=O)[O-])=CC(=C(N=NC6=CC=C(C=C6S(=O)(=O)[O-])NC=7N=C(Cl)N=C(N7)NC8=CC=C(C=C8)S(=O)(=O)[O-])C5N)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]
InChI
InChI=1/C40H29Cl2N15O19S6.6Na/c41-35-48-37(44-18-1-7-22(8-2-18)77(59,60)61)52-39(50-35)46-20-5-11-24(26(15-20)79(65,66)67)54-56-32-28(81(71,72)73)13-17-14-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-12-6-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-3-9-23(10-4-19)78(62,63)64;;;;;;/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53);;;;;;/q;6*+1/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H29Cl2N15O19S6
Molecular Weight 1416.84
AlogP -14.39
Hydrogen Bond Acceptor 31.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 16.0
Polar Surface Area 570.81
Heavy Atoms 88.0

Cross References

Resources Reference
CAS NUMBER 73398-36-4
NORMAN SUSDAT
CONTENTS