DISODIUM 3,3'-[[6-[BIS(2-HYDROXYETHYL)AMINO]-1,3,5-TRIAZINE-2,4-DIYL]BIS[IMINO(3-METHOXY-4,1-PHENYLENE)AZO]]BIS[BENZENESULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key NUTZBMSWUMFSIW-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=CC=C(NC=3N=C(N=C(N3)N(CCO)CCO)NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=C4OC)C(OC)=C2)C1
InChI
InChI=1/C33H34N10O10S2.2Na/c1-52-29-19-23(41-39-21-5-3-7-25(17-21)54(46,47)48)9-11-27(29)34-31-36-32(38-33(37-31)43(13-15-44)14-16-45)35-28-12-10-24(20-30(28)53-2)42-40-22-6-4-8-26(18-22)55(49,50)51;;/h3-12,17-20,44-45H,13-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H2,34,35,36,37,38);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H34N10O10S2
Molecular Weight 838.15
AlogP -2.34
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 295.19
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 52238-69-4
NORMAN SUSDAT
CONTENTS