2,7-NAPHTHALENEDISULFONIC ACID, 5-AMINO-3-[[4-[2-[4-[(7-AMINO-1-HYDROXY-3-SULFO-2-NAPHTHALENYL)AZO]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]AZO]-4-HYDROXY-, LITHIUM SODIUM SALT, COMPD. WITH 2,2'-(METHYLIMINO)BIS[ETHANOL]

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

Structure

InChI Key YCNLCRJMFWBWAD-UHFFFAOYSA-L
Smiles [Li+].[Na+].OCCN(C)CCO.OS(=O)(=O)c6cc1ccc(N)cc1c(O)c6N=Nc5ccc(C=Cc2ccc(cc2S(O)(=O)=O)N=Nc4c(cc3cc(cc(N)c3c4O)S([O-])(=O)=O)S([O-])(=O)=O)c(c5)S(O)(=O)=O
InChI
InChI=1/C34H26N6O17S5.C5H13NO2.Li.Na/c35-20-6-3-18-10-28(61(52,53)54)31(33(41)24(18)12-20)39-37-21-7-4-16(26(13-21)59(46,47)48)1-2-17-5-8-22(14-27(17)60(49,50)51)38-40-32-29(62(55,56)57)11-19-9-23(58(43,44)45)15-25(36)30(19)34(32)42;1-6(2-4-7)3-5-8;;/h1-15,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);7-8H,2-5H2,1H3;;/q;;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H37LiN7NaO19S5
Molecular Weight 1097.08
AlogP -2.55
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 15.0
Polar Surface Area 463.15
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 83783-96-4
NORMAN SUSDAT
CONTENTS