HEXASODIUM 4,4'-BIS[[4-CHLORO-6-[[3-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE

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

Structure

InChI Key KKPMTXMREZGVGJ-GQJXTSOFSA-H
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=C(C=CC5=CC=C(C=C5S(=O)(=O)[O-])NC=6N=C(Cl)N=C(N6)NC7=CC=C(C(N=NC8C(=O)N(N=C8C)C9=CC(Cl)=C(C=C9Cl)S(=O)(=O)[O-])=C7)S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])C%10=CC(Cl)=C(C=C%10Cl)S(=O)(=O)[O-]
InChI
InChI=1/C52H36Cl6N18O20S6.6Na/c1-21-43(45(77)75(73-21)35-17-31(55)41(19-29(35)53)101(91,92)93)71-69-33-13-25(9-11-37(33)97(79,80)81)59-49-63-47(57)65-51(67-49)61-27-7-5-23(39(15-27)99(85,86)87)3-4-24-6-8-28(16-40(24)100(88,89)90)62-52-66-48(58)64-50(68-52)60-26-10-12-38(98(82,83)84)34(14-26)70-72-44-22(2)74-76(46(44)78)36-18-32(56)42(20-30(36)54)102(94,95)96;;;;;;/h3-20,43-44H,1-2H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;/q;6*+1/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H36Cl6N18O20S6
Molecular Weight 1765.77
AlogP -11.99
Hydrogen Bond Acceptor 32.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 18.0
Polar Surface Area 596.36
Heavy Atoms 108.0

Cross References

Resources Reference
CAS NUMBER 70224-83-8
NORMAN SUSDAT
CONTENTS