DISODIUM 4,4'-[(2,4-DIAMINO-5-METHYL-1,3-PHENYLENE)BIS(AZO)]BIS[BENZENESULPHONATE]

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

Structure

InChI Key QNDVPOIZQPHPLL-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C=C(C(N)=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C2N)C)C=C1
InChI
InChI=1/C19H18N6O6S2.2Na/c1-11-10-16(24-22-12-2-6-14(7-3-12)32(26,27)28)18(21)19(17(11)20)25-23-13-4-8-15(9-5-13)33(29,30)31;;/h2-10H,20-21H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N6O6S2
Molecular Weight 534.04
AlogP -2.19
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 215.88
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 16423-67-9
NORMAN SUSDAT
PubChem 146284
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