TETRASODIUM 3,3'-[(4-METHYL-1,2-PHENYLENE)BIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO[2-(ACETYLAMINO)-5-METHOXY-4,1-PHENYLENE]AZO]]BISNAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50890312

Structure

InChI Key JKXPVKKQHQTRBS-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC=1C=C(NC=2N=C(Cl)N=C(N2)NC3=CC=C(C=C3NC=4N=C(Cl)N=C(N4)NC5=CC(NC(=O)C)=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C=C5OC)C)C(OC)=CC1N=NC=8C=C9C(C=CC=C9S(=O)(=O)[O-])=C(C8)S(=O)(=O)[O-])C
InChI
InChI=1/C51H42Cl2N16O16S4.4Na/c1-23-12-13-32(56-48-60-46(52)62-50(64-48)58-38-19-34(54-24(2)70)36(21-40(38)84-4)68-66-26-15-30-28(44(17-26)88(78,79)80)8-6-10-42(30)86(72,73)74)33(14-23)57-49-61-47(53)63-51(65-49)59-39-20-35(55-25(3)71)37(22-41(39)85-5)69-67-27-16-31-29(45(18-27)89(81,82)83)9-7-11-43(31)87(75,76)77;;;;/h6-22H,1-5H3,(H,54,70)(H,55,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H2,56,58,60,62,64)(H2,57,59,61,63,65);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H42Cl2N16O16S4
Molecular Weight 1420.05
AlogP -5.37
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 16.0
Polar Surface Area 500.26
Heavy Atoms 93.0

Cross References

Resources Reference
CAS NUMBER 72906-25-3
NORMAN SUSDAT
CONTENTS