DISODIUM 5-[[4-[BIS(2-HYDROXYETHYL)AMINO]PHENYL]AZO]-8-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key WCHQYPQSZXUSIL-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)N(CCO)CCO)C=4C=CC(=CC24)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C26H25N5O8S2.2Na/c32-15-13-31(14-16-33)20-5-1-18(2-6-20)27-29-25-11-12-26(24-17-22(41(37,38)39)9-10-23(24)25)30-28-19-3-7-21(8-4-19)40(34,35)36;;/h1-12,17,32-33H,13-16H2,(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25N5O8S2
Molecular Weight 643.08
AlogP -1.72
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 207.54
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 38124-99-1
NORMAN SUSDAT
PubChem 11970485
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