HEXASODIUM 7,7'-[(2-HYDROXYPROPANE-1,3-DIYL)BIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO[2-[(AMINOCARBONYL)AMINO]-4,1-PHENYLENE]AZO]]BISNAPHTHALENE-1,3,6-TRISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890353

Structure

InChI Key HEVSJAAQDPFOEQ-UHFFFAOYSA-H
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC=2C=C3C(C=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)NCC(O)CNC=5N=C(Cl)N=C(N5)NC6=CC=C(N=NC=7C=C8C(C=C(C=C8S(=O)(=O)[O-])S(=O)(=O)[O-])=CC7S(=O)(=O)[O-])C(=C6)NC(=O)N
InChI
InChI=1/C43H36Cl2N18O21S6.6Na/c44-36-54-40(58-42(56-36)50-19-1-3-26(28(9-19)52-38(46)65)60-62-30-13-24-17(7-34(30)89(79,80)81)5-22(85(67,68)69)11-32(24)87(73,74)75)48-15-21(64)16-49-41-55-37(45)57-43(59-41)51-20-2-4-27(29(10-20)53-39(47)66)61-63-31-14-25-18(8-35(31)90(82,83)84)6-23(86(70,71)72)12-33(25)88(76,77)78;;;;;;/h1-14,21,64H,15-16H2,(H3,46,52,65)(H3,47,53,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,48,50,54,56,58)(H2,49,51,55,57,59);;;;;;/q;6*+1/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H36Cl2N18O21S6
Molecular Weight 1533.89
AlogP -17.89
Hydrogen Bond Acceptor 31.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 18.0
Polar Surface Area 663.47
Heavy Atoms 96.0

Cross References

Resources Reference
CAS NUMBER 75199-17-6
NORMAN SUSDAT
PubChem 173368
CONTENTS