TETRASODIUM 3-[[8-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-4-HYDROXYNAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key XDGPWJHUSIIXQV-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C=C(C(N=NC3=CC(=C4C=CC=C(C4=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])=C(O)C2C(=C1)NC=5N=C(Cl)N=C(N5)N)S(=O)(=O)[O-]
InChI
InChI=1/C23H16ClN7O14S4.4Na/c24-21-27-22(25)29-23(28-21)26-11-6-9(46(34,35)36)4-8-5-15(49(43,44)45)18(20(33)16(8)11)31-30-12-7-14(48(40,41)42)10-2-1-3-13(47(37,38)39)17(10)19(12)32;;;;/h1-7,32-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,25,26,27,28,29);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16ClN7O14S4
Molecular Weight 864.86
AlogP -11.71
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 374.66
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 93940-72-8
NORMAN SUSDAT
PubChem 161083
CONTENTS