TRISODIUM 6-[(4-AMINO-2-HYDROXYPHENYL)AZO]-3-[[4-[[4-[[7-[(4-AMINO-2-HYDROXYPHENYL)AZO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key VBESMCXNVSSFNS-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=CC(N=NC3=CC=C(N)C=C3O)=CC2=C(O)C1N=NC4=CC=C(C=C4)NC5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(N)C=C8O)C=CC7=CC6S(=O)(=O)[O-])C=C5S(=O)(=O)[O-]
InChI
InChI=1/C44H33N11O13S3.3Na/c45-24-3-12-33(36(56)17-24)52-49-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)54-48-27-9-7-26(8-10-27)47-35-14-11-30(21-38(35)69(60,61)62)51-55-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)50-53-34-13-4-25(46)18-37(34)57;;;/h1-21,47,56-59H,45-46H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H33N11O13S3
Molecular Weight 1085.09
AlogP 0.24
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 13.0
Polar Surface Area 415.47
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 79057-88-8
NORMAN SUSDAT
CONTENTS