DISODIUM 5-(ACETYLAMINO)-4-HYDROXY-3-[[4-METHYL-3-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key DQDRCGSHHZHMLK-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC=C(C(=C3)S(=O)(=O)NC=4C=CC=CC4)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C
InChI
InChI=1/C25H22N4O10S3.2Na/c1-14-8-9-18(12-21(14)40(32,33)29-17-6-4-3-5-7-17)27-28-24-22(42(37,38)39)11-16-10-19(41(34,35)36)13-20(26-15(2)30)23(16)25(24)31;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22N4O10S3
Molecular Weight 678.01
AlogP -2.65
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 238.11
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 97645-25-5
NORMAN SUSDAT
PubChem 135755781
CONTENTS