TETRASODIUM 3,3'-[CARBONYLBIS(IMINO-P-PHENYLENEAZO)]BIS[4-AMINO-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00889731

Structure

InChI Key DBKQULPNJJEYMH-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1)NC5=CC=C(N=NC=6C(N)=C7C(C=C(C(N=NC=8C=CC=CC8)=C7O)S(=O)(=O)[O-])=CC6S(=O)(=O)[O-])C=C5
InChI
InChI=1/C45H34N12O15S4.4Na/c46-37-35-23(21-33(75(67,68)69)41(43(35)58)56-50-27-7-3-1-4-8-27)19-31(73(61,62)63)39(37)54-52-29-15-11-25(12-16-29)48-45(60)49-26-13-17-30(18-14-26)53-55-40-32(74(64,65)66)20-24-22-34(76(70,71)72)42(44(59)36(24)38(40)47)57-51-28-9-5-2-6-10-28;;;;/h1-22,58-59H,46-47H2,(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H34N12O15S4
Molecular Weight 1198.04
AlogP -3.07
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 461.31
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 59262-64-5
NORMAN SUSDAT
CONTENTS