2,7-NAPHTHALENEDISULFONIC ACID, 5-[(2-AMINO-4-HYDROXYPHENYL)AZO]-3-[[4'-[[7-[(2-AMINO-4-HYDROXYPHENYL)AZO]-1-HYDROXY-3-SULFO-2-NAPHTHALENYL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXY-, SODIUM SALT

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

Structure

InChI Key GJCOTXMVFXWCSI-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=C2C=C(C=C(N=NC3=CC=C(O)C=C3N)C2=C(O)C1N=NC4=CC=C(C=C4C)C5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(O)C=C8N)C=CC7=CC6S(=O)(=O)O)C(=C5)C)S(=O)(=O)O
InChI
InChI=1/C46H36N10O13S3.Na/c1-22-13-24(4-9-35(22)50-55-43-40(71(64,65)66)16-26-3-6-28(18-32(26)45(43)59)49-52-37-11-7-29(57)19-33(37)47)25-5-10-36(23(2)14-25)51-56-44-41(72(67,68)69)17-27-15-31(70(61,62)63)21-39(42(27)46(44)60)54-53-38-12-8-30(58)20-34(38)48;/h3-21,57-60H,47-48H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H36N10O13S3
Molecular Weight 1054.14
AlogP 8.04
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 397.78
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 57167-02-9
NORMAN SUSDAT
PubChem 135571055
CONTENTS