TRISODIUM [4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-HYDROXY-5-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATO(5-)]CUPRATE(3-)

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

Structure

InChI Key QSMFLVNNLCPRDG-ZOFXZNKMSA-N
Smiles [Na+].[Na+].[Na+].[Cu++].COc1ccccc1N=Nc2c([O-])c3ccc(NC(=O)Nc4ccc5C(=O)C(=N/Nc6cc(ccc6[O-])[S]([O-])(=O)=O)C(=Cc5c4)[S]([O-])(=O)=O)cc3cc2[S]([O-])(=O)=O
InChI
InChI=1S/C34H26N6O14S3/c1-54-27-5-3-2-4-24(27)37-39-30-28(56(48,49)50)14-17-12-19(6-9-22(17)32(30)42)35-34(44)36-20-7-10-23-18(13-20)15-29(57(51,52)53)31(33(23)43)40-38-25-16-21(55(45,46)47)8-11-26(25)41/h2-16,31,41-42H,1H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b39-37?,40-38+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N6O14S3
Molecular Weight 838.07
AlogP 6.39
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 320.44
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 67893-09-8
NORMAN SUSDAT
CONTENTS