2,7-NAPHTHALENEDISULFONIC ACID,4-HYDROXY-5-[[4-(PHENYLAMINO)-5-SULFO-1-NAPHTHALENYL]AZO]-, COMPDS.WITH N,N'-DI(PHENYL, TOLYL AND XYLYL)GUANIDINE (1:3)

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID801015476

Structure

InChI Key RTQFIHDJMFZVCG-IAXIIBAVSA-N
Smiles NC(N)=N.NC(N)=N.NC(N)=N.OC1=C2C(=CC(=C1)S(O)(=O)=O)C=C(C=C2N=NC1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C26H19N3O10S3.3CH5N3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;3*2-1(3)4/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);3*(H5,2,3,4)/b29-28+;;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H34N12O10S3
Molecular Weight 806.17
AlogP 2.11
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 7.0
Polar Surface Area 447.76
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 71888-82-9
NORMAN SUSDAT
PubChem 172929
CONTENTS