TETRASODIUM 4-HYDROXY-5-[[4-[[5-HYDROXY-6-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]-6-(MORPHOLINO)-1,3,5-TRIAZIN-2-YL]AMINO]-3-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key SJNJGMHBWNSMCF-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3)C(O)=C2C(=C1)NC4=NC(=NC(=N4)N5CCOCC5)NC=6C=CC=7C(C6)=CC(=C(N=NC8=CC=C(OC)C=C8S(=O)(=O)[O-])C7O)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C40H34N10O16S4.4Na/c1-65-25-8-10-28(30(19-25)68(56,57)58)47-49-34-31(69(59,60)61)17-21-15-24(7-9-27(21)36(34)51)41-38-43-39(45-40(44-38)50-11-13-66-14-12-50)42-29-20-26(67(53,54)55)16-22-18-32(70(62,63)64)35(37(52)33(22)29)48-46-23-5-3-2-4-6-23;;;;/h2-10,15-20,51-52H,11-14H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,42,43,44,45);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H34N10O16S4
Molecular Weight 1126.03
AlogP -7.77
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 406.36
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 73398-52-4
NORMAN SUSDAT
CONTENTS