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

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key JYQNXBHNMUPSEV-RKDSPHTMSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(N=NC2=CC=C(N)C=C2N)=CC=C1C=CC3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3S(=O)(=O)[O-]
InChI
InChI=1/C36H29N9O13S4.4Na/c37-22-10-13-27(26(38)16-22)43-41-24-11-8-19(28(17-24)59(47,48)49)6-7-20-9-12-25(18-29(20)60(50,51)52)42-44-34-30(61(53,54)55)14-21-15-31(62(56,57)58)35(36(46)32(21)33(34)39)45-40-23-4-2-1-3-5-23;;;;/h1-18,46H,37-39H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N9O13S4
Molecular Weight 1011.0
AlogP -5.95
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 401.25
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 51473-76-8
NORMAN SUSDAT
CONTENTS