BENZOIC ACID, 2,2'-[(BENZOYLIMINO)BIS[2,1-ETHANEDIYL(5-CYANO-2-HYDROXY-4-METHYL-6-OXO-1,3(6H)-PYRIDINEDIYL)AZO]]BIS-, DIETHYL ESTER (9CI)

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

Structure

InChI Key IRINQDULKPPFCW-UHFFFAOYSA-N
Smiles CCOC(=O)C1=CC=CC=C1N=NC2=C(C(=C(N(C2=O)CCN(CCN3C(=C(C(=C(C3=O)N=NC4=CC=CC=C4C(=O)OCC)C)C#N)O)C(=O)C5=CC=CC=C5)O)C#N)C
InChI
InChI=1S/C43H39N9O9/c1-5-60-42(58)29-16-10-12-18-33(29)46-48-35-26(3)31(24-44)38(54)51(40(35)56)22-20-50(37(53)28-14-8-7-9-15-28)21-23-52-39(55)32(25-45)27(4)36(41(52)57)49-47-34-19-13-11-17-30(34)43(59)61-6-2/h7-19,54-55H,5-6,20-23H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H39N9O9
Molecular Weight 825.29
AlogP 6.81
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 254.39
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 459856-74-7
NORMAN SUSDAT
PubChem 135509887
CONTENTS