CALCIUM BIS[4-[[3-[[2-HYDROXY-3-[[(4-METHOXYPHENYL)AMINO]CARBONYL]-1-NAPHTHYL]AZO]BENZOYL]AMINO]BENZENESULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50891021

Structure

InChI Key NGYVQEHNWBJLPD-UHFFFAOYSA-L
Smiles [Ca+2].O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C=2C=CC=C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)C2.O=C(NC1=CC=C(C=C1)S(=O)(=O)[O-])C=2C=CC=C(N=NC3=C(O)C(=CC=4C=CC=CC43)C(=O)NC5=CC=C(OC)C=C5)C2
InChI
InChI=1/2C31H24N4O7S.Ca/c2*1-42-24-13-9-21(10-14-24)33-31(38)27-18-19-5-2-3-8-26(19)28(29(27)36)35-34-23-7-4-6-20(17-23)30(37)32-22-11-15-25(16-12-22)43(39,40)41;/h2*2-18,36H,1H3,(H,32,37)(H,33,38)(H,39,40,41);/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24N4O7S
Molecular Weight 1230.22
AlogP 12.09
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 16.0
Polar Surface Area 339.16
Heavy Atoms 87.0

Cross References

Resources Reference
CAS NUMBER 69898-39-1
NORMAN SUSDAT
CONTENTS