Structure

InChI Key ADGGJQPKBDIZMT-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].Oc1c2c(cc(c1)S(=O)(=O)[O-])cc(cc2N=Nc1c2cccc(c2c(Nc2ccccc2)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1S/C26H19N3O10S3.3Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;;;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H19N3O10S3
Molecular Weight 694.97
AlogP -4.71
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 228.58
Molecular species None
Aromatic Rings 5.0
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 3861-73-2
NORMAN SUSDAT
FDA SRS F6G1K9WJU4
ChemSpider 18587.0