TRISODIUM 1-AMINO-4-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENYL]AMINO]-1,4-DIOXOBUT-2-ENYL]AMINO]-3-SULPHONATOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

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

Structure

InChI Key TZOKVLUYKXRULK-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(C=CC(=O)NC1=CC=C(C=C1S(=O)(=O)[O-])NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])NC5=CC=C(C=C5)NC=6C=C(C(N)=C7C(=O)C=8C=CC=CC8C(=O)C67)S(=O)(=O)[O-]
InChI
InChI=1/C44H30N6O15S3.3Na/c45-39-31(67(60,61)62)18-28(35-37(39)43(55)25-7-3-1-5-23(25)41(35)53)47-20-9-11-21(12-10-20)49-33(51)15-16-34(52)50-27-14-13-22(17-30(27)66(57,58)59)48-29-19-32(68(63,64)65)40(46)38-36(29)42(54)24-6-2-4-8-26(24)44(38)56;;;/h1-19,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H30N6O15S3
Molecular Weight 1044.04
AlogP -5.46
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 377.67
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 71873-44-4
NORMAN SUSDAT
PubChem 5489753
CONTENTS