TRISODIUM 4-[[2,6-DIHYDROXY-3-[(4-NITROPHENYL)AZO]-5-[(4-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key DCMDMLUMPRMKBM-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=C(N=NC=5C=C(C=C6C=C(C=C(O)C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)C=C1
InChI
InChI=1/C32H21N7O14S3.3Na/c40-27-14-20(55(48,49)50)12-16-11-19(54(45,46)47)13-24(29(16)27)35-38-30-31(41)25(36-33-17-5-7-18(8-6-17)39(43)44)15-26(32(30)42)37-34-23-9-10-28(56(51,52)53)22-4-2-1-3-21(22)23;;;/h1-15,40-42H,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H22N7O14S3
Molecular Weight 888.98
AlogP -2.88
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 349.59
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 81064-47-3
NORMAN SUSDAT
PubChem 135853954
CONTENTS