TRISODIUM 4-AMINO-3-[[4-[[4-[[2-[[2-(DIETHYLAMINO)ETHYL]AMINO]-4-HYDROXYPHENYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key PBUMHIAOLPCTKW-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(NC4=CC=C(N=NC5=CC=C(O)C=C5NCCN(CC)CC)C=C4)C(=C3)S(=O)(=O)[O-])C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]
InChI
InChI=1/C40H40N10O11S3.3Na/c1-3-50(4-2)19-18-42-32-23-29(51)15-17-30(32)47-44-27-12-10-25(11-13-27)43-31-16-14-28(22-33(31)62(53,54)55)46-48-38-34(63(56,57)58)20-24-21-35(64(59,60)61)39(40(52)36(24)37(38)41)49-45-26-8-6-5-7-9-26;;;/h5-17,20-23,42-43,51-52H,3-4,18-19,41H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H40N10O11S3
Molecular Weight 998.15
AlogP -1.28
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 17.0
Polar Surface Area 339.54
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 94159-50-9
NORMAN SUSDAT
CONTENTS