BENZOIC ACID, 2-[[1-[4-[2-[4-[[4-[[4-[(3-CARBOXY-4-HYDROXYPHENYL)AZO]PHENYL]AMINO]-1,4-DIOXO-2-BUTENYL]AMINO]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-[(METHYLAMINO)SULFONYL]-, TETRASODIUM SALT

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

Structure

InChI Key MOZDUOVISMVRIV-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC(=O)C=CC(=O)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])N5N=C(C)C(N=NC6=CC=C(C=C6C(=O)[O-])S(=O)(=O)NC)C5=O)C(=C3)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C43H35N9O16S3.4Na/c1-23-40(50-49-34-15-14-31(69(61,62)44-2)22-32(34)42(57)58)41(56)52(51-23)30-13-6-25(37(21-30)71(66,67)68)4-3-24-5-7-28(20-36(24)70(63,64)65)46-39(55)18-17-38(54)45-26-8-10-27(11-9-26)47-48-29-12-16-35(53)33(19-29)43(59)60;;;;/h3-22,40,44,53H,1-2H3,(H,45,54)(H,46,55)(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H35N9O16S3
Molecular Weight 1117.06
AlogP -10.05
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 404.86
Heavy Atoms 75.0

Cross References

Resources Reference
CAS NUMBER 72139-20-9
NORMAN SUSDAT
CONTENTS