Hexamidine diisethionateProduct ingredient for Hexamidine
- Name
- Hexamidine diisethionate
- Drug Entry
- Hexamidine
- Accession Number
- DBSALT003112
- Structure
Structure for Hexamidine diisethionate (DBSALT003112)
- Synonyms
- Hexamidine diisetionate / Hexamidine isethionate / Hexamidine isetionate
- External IDs
- 211-533-5 / NSC-115848 / RF-2535
- UNII
- 023XA5Z50L
- CAS Number
- 659-40-5
- Weight
- Average: 606.71
Monoisotopic: 606.202935788 - Chemical Formula
- C24H38N4O10S2
- InChI Key
- NBVZMBLJRHUOJR-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)
- IUPAC Name
- bis(2-hydroxyethane-1-sulfonic acid); 4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide
- SMILES
- OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
- External Links
- ChemSpider
- 2338327
- Predicted Properties
Property Value Source Water Solubility 0.0142 mg/mL ALOGPS logP 1.77 ALOGPS logP 2.77 Chemaxon logS -4.4 ALOGPS pKa (Strongest Basic) 12.13 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 118.2 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 125.13 m3·mol-1 Chemaxon Polarizability 41.08 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon