PENTASODIUM 3-[[4-[[4-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-SULPHONATO-1-NAPHTHYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

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

Structure

InChI Key WTCMKSCWAMXJGO-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC=3C=CC(N=NC4=CC=C(N=NC=5C=C6C(C=CC=C6S(=O)(=O)[O-])=C(C5)S(=O)(=O)[O-])C=7C=CC(=CC47)S(=O)(=O)[O-])=C8C=CC=C(C38)S(=O)(=O)[O-]
InChI
InChI=1/C41H30ClN9O18S6.5Na/c42-39-45-40(43-22-4-1-5-24(18-22)70(52,53)17-16-69-75(66,67)68)47-41(46-39)44-34-15-14-32(28-7-3-9-36(38(28)34)73(60,61)62)50-51-33-13-12-31(26-11-10-25(21-29(26)33)71(54,55)56)49-48-23-19-30-27(37(20-23)74(63,64)65)6-2-8-35(30)72(57,58)59;;;;;/h1-15,18-21H,16-17H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,43,44,45,46,47);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H30ClN9O18S6
Molecular Weight 1272.88
AlogP -9.97
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 448.0
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 81430-40-2
NORMAN SUSDAT
CONTENTS