TETRASODIUM 5,5'-[CARBONYLBIS[IMINO-4,1-PHENYLENECARBONYLIMINO(2-SULPHONATO-4,1-PHENYLENE)AZO]]BIS[6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE]

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

Structure

InChI Key QMAMFYDHMNXTEW-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(N=NC3=C(N)C=CC4=CC(=CC(O)=C43)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])NC5=CC=C(C=C5)C(=O)NC6=CC=C(N=NC7=C(N)C=CC8=CC(=CC(O)=C87)S(=O)(=O)[O-])C(=C6)S(=O)(=O)[O-]
InChI
InChI=1/C47H36N10O17S4.4Na/c48-33-13-5-25-17-31(75(63,64)65)21-37(58)41(25)43(33)56-54-35-15-11-29(19-39(35)77(69,70)71)50-45(60)23-1-7-27(8-2-23)52-47(62)53-28-9-3-24(4-10-28)46(61)51-30-12-16-36(40(20-30)78(72,73)74)55-57-44-34(49)14-6-26-18-32(76(66,67)68)22-38(59)42(26)44;;;;/h1-22,58-59H,48-49H2,(H,50,60)(H,51,61)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H36N10O17S4
Molecular Weight 1228.04
AlogP -5.4
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 14.0
Polar Surface Area 470.07
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 41098-60-6
NORMAN SUSDAT
CONTENTS