TRISODIUM 2-[[6-[[4-[[6-[(3-AMINO-4-METHYLBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-METHYLBENZOYL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE

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

Structure

InChI Key PHWKYCZBTZEJHP-RYZURTRPSA-N
Smiles [Na+].[Na+].[Na+].Cc1ccc(cc1N)C(=O)Nc2ccc3C(=O)C(=N/Nc4ccc(cc4C)C(=O)Nc5ccc6C(=O)C(=N/Nc7ccccc7C([O-])=O)/C(=Cc6c5)[S]([O-])(=O)=O)/C(=Cc3c2)[S]([O-])(=O)=O
InChI
InChI=1S/C43H33N7O12S2/c1-21-7-8-24(18-32(21)44)42(54)46-28-11-13-29-26(17-28)19-35(63(57,58)59)37(39(29)51)49-47-33-14-9-23(15-22(33)2)41(53)45-27-10-12-30-25(16-27)20-36(64(60,61)62)38(40(30)52)50-48-34-6-4-3-5-31(34)43(55)56/h3-20,37-38H,44H2,1-2H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58,59)(H,60,61,62)/b49-47+,50-48+

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H33N7O12S2
Molecular Weight 903.16
AlogP 7.63
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 317.33
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 72152-52-4
NORMAN SUSDAT
CONTENTS