[1,1'-BIPHENYL]-3,3'-DICARBOXYLIC ACID, 4-[[5-[[5-(AMINOSULFONYL)-2-HYDROXYPHENYL]AZO]-1-HYDROXY-6-(PHENYLAMINO)-3-SULFO-2-NAPHTHALENYL]AZO]-4'-[[1-[[(3-CARBOXY-4-HYDROXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-, TETRASODIUM SALT

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

Structure

InChI Key CKKWAQWRRWDFDW-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(=CC=C1O)NC(=O)C(N=NC2=CC=C(C=C2C(=O)[O-])C3=CC=C(N=NC=4C(O)=C5C=CC(NC=6C=CC=CC6)=C(N=NC7=CC(=CC=C7O)S(=O)(=O)N)C5=CC4S(=O)(=O)[O-])C(=C3)C(=O)[O-])C(=O)C
InChI
InChI=1/C47H35N9O16S2.4Na/c1-22(57)40(44(61)50-26-9-15-37(58)32(19-26)47(66)67)54-51-33-12-7-23(17-30(33)45(62)63)24-8-13-34(31(18-24)46(64)65)52-56-42-39(74(70,71)72)21-29-28(43(42)60)11-14-35(49-25-5-3-2-4-6-25)41(29)55-53-36-20-27(73(48,68)69)10-16-38(36)59;;;;/h2-21,40,49,58-60H,1H3,(H,50,61)(H,62,63)(H,64,65)(H,66,67)(H2,48,68,69)(H,70,71,72);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H35N9O16S2
Molecular Weight 1133.09
AlogP -5.56
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 17.0
Polar Surface Area 434.29
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 72252-59-6
NORMAN SUSDAT
CONTENTS