TETRASODIUM 7,7'-[[6-(PHENYLAMINO)-1,3,5-TRIAZINE-2,4-DIYL]DIIMINO]BIS[4-HYDROXY-3-[(4-METHOXY-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-1-SULPHONATE]

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

Structure

InChI Key LCVMEOAZQPQYKC-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(OC)=CC=C1N=NC=2C=C(C3=CC(=CC=C3C2O)NC4=NC(=NC(=N4)NC5=CC=C6C(O)=C(N=NC7=CC=C(OC)C=C7S(=O)(=O)[O-])C=C(C6=C5)S(=O)(=O)[O-])NC=8C=CC=CC8)S(=O)(=O)[O-]
InChI
InChI=1/C43H34N10O16S4.4Na/c1-68-25-10-14-31(37(18-25)72(62,63)64)50-52-33-20-35(70(56,57)58)29-16-23(8-12-27(29)39(33)54)45-42-47-41(44-22-6-4-3-5-7-22)48-43(49-42)46-24-9-13-28-30(17-24)36(71(59,60)61)21-34(40(28)55)53-51-32-15-11-26(69-2)19-38(32)73(65,66)67;;;;/h3-21,54-55H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H34N10O16S4
Molecular Weight 1162.03
AlogP -7.01
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 421.61
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 42972-25-8
NORMAN SUSDAT
PubChem 135570679
CONTENTS