Metabolite AMX
- Name
- AMX
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 507.325
Monoisotopic: 505.952445552 - Chemical Formula
- C16H12Cl2N4O7S2
- InChI Key
- UOJXCGAWGJWRNV-FMQUCBEESA-N
- InChI
- InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+
- IUPAC Name
- 4,5-dichloro-2-[(1E)-2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonic acid
- SMILES
- CC1=NN(C(=O)C1\N=N\C1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O)C1=CC(=CC=C1)S(O)(=O)=O
- Reactions
- Alfentanil AMX
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.7041521 predictedDarkChem Lite v0.1.0 [M-H]- 202.33548 predictedDeepCCS 1.0 (2019) [M+H]+ 220.7669521 predictedDarkChem Lite v0.1.0 [M+H]+ 204.73105 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.5615521 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.64357 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0037803
- ChemSpider
- 151896
- Wikipedia
- AMX
- Predicted Properties
Property Value Source Water Solubility 0.00818 mg/mL ALOGPS logP 0.36 ALOGPS logP -1.2 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) -3.1 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 166.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 112.01 m3·mol-1 Chemaxon Polarizability 45.46 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon