Isometheptene mucateProduct ingredient for Isometheptene
- Name
- Isometheptene mucate
- Drug Entry
- Isometheptene
Isometheptene is a sympathomimetic drug that causes vasoconstriction. It is used for treating migraines and tension headaches.
- Accession Number
- DBSALT001313
- Structure
Structure for Isometheptene mucate (DBSALT001313)
- Synonyms
- Not Available
- UNII
- 8O120FDS6P
- CAS Number
- 7492-31-1
- Weight
- Average: 492.654
Monoisotopic: 492.341066514 - Chemical Formula
- C24H48N2O8
- InChI Key
- WSXKZIDINJKWPM-IBGZLQDMSA-N
- InChI
- InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-
- IUPAC Name
- (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid; bis(methyl(6-methylhept-5-en-2-yl)amine)
- SMILES
- CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O
- External Links
- ChemSpider
- 13081031
- ChEMBL
- CHEMBL2355839
- Wikipedia
- Isometheptene
- Predicted Properties
Property Value Source Water Solubility 63.1 mg/mL ALOGPS logP -1.8 ALOGPS logP -3.1 Chemaxon logS -0.52 ALOGPS pKa (Strongest Acidic) 2.83 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 155.52 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 38.14 m3·mol-1 Chemaxon Polarizability 17.07 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon