DISODIUM 7-[(3-AMINOBENZOYL)AMINO]-4-HYDROXY-3-[[2-METHYL-4-[(2-METHYL-4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key CULQWZFBJPNGAO-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4C)S(=O)(=O)[O-])C=C3C)C2O)S(=O)(=O)[O-])C=5C=CC=C(N)C5
InChI
InChI=1/C31H26N6O8S2.2Na/c1-17-12-23(34-35-27-11-8-24(13-18(27)2)46(40,41)42)7-10-26(17)36-37-29-28(47(43,44)45)16-20-15-22(6-9-25(20)30(29)38)33-31(39)19-4-3-5-21(32)14-19;;/h3-16,38H,32H2,1-2H3,(H,33,39)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N6O8S2
Molecular Weight 718.09
AlogP 0.35
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 239.19
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 5938-84-1
NORMAN SUSDAT
CONTENTS