TETRALITHIUM 4-AMINO-6-[[4-[2-[4-[(2,4-DIAMINOPHENYL)AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key GVCKRNAGXPCVBW-VRZBPFSNSA-J
Smiles [Li+].[Li+].[Li+].[Li+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=CC5=CC=C(N=NC6=CC=C(N)C=C6N)C=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1
InChI
InChI=1/C36H28N10O15S4.4Li/c37-21-5-12-27(26(38)15-21)43-41-23-6-3-18(28(16-23)62(50,51)52)1-2-19-4-7-24(17-29(19)63(53,54)55)42-45-35-31(65(59,60)61)14-20-13-30(64(56,57)58)34(33(39)32(20)36(35)47)44-40-22-8-10-25(11-9-22)46(48)49;;;;/h1-17,47H,37-39H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N10O15S4
Molecular Weight 992.09
AlogP -6.04
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 444.39
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 94386-25-1
NORMAN SUSDAT
PubChem 135853778
CONTENTS