2,7-NAPHTHALENEDISULFONIC ACID, 5-[[4-CHLORO-6-[[4-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULFOPHENYL)AZO]-, PENTASODIUM SALT

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

Structure

InChI Key YRHAQMOYSPBQTN-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(NC4=NC(Cl)=NC(=N4)NC5=CC(=CC6=CC(=C(N=NC=7C=CC=CC7S(=O)(=O)[O-])C(O)=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-]
InChI
InChI=1/C34H24Cl2N12O16S5.5Na/c35-29-41-31(37-16-4-3-5-18(12-16)65(50,51)52)45-32(42-29)38-17-8-9-20(24(13-17)68(59,60)61)39-33-43-30(36)44-34(46-33)40-22-14-19(66(53,54)55)10-15-11-25(69(62,63)64)27(28(49)26(15)22)48-47-21-6-1-2-7-23(21)67(56,57)58;;;;;/h1-14,49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,38,41,42,45)(H2,39,40,43,44,46);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24Cl2N12O16S5
Molecular Weight 1195.85
AlogP -13.45
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 469.33
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 68991-99-1
NORMAN SUSDAT
CONTENTS