{[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium

• ChemBase ID: 128474
• Molecular Formular: C9H20NO2+
• Molecular Mass: 174.2606
• Monoisotopic Mass: 174.14940389
• SMILES: O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C
• Canonical SMILES: O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C
• InChI: InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1
• InChIKey: UQOFGTXDASPNLL-XHNCKOQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium
• IUPAC Traditional name: (+)-muscarine
• Synonyms: L-(+)-muscarine; muscarie; (2S,4R,5S)-(4-hydroxy-5-methyl-tetrahydrofuran-2-ylmethyl)-trimethyl-ammonium; Muscarine

Database IDs

• CAS Number: 300-54-9
• PubChem SID: 162222781
• PubChem CID: 9308
• CHEMBL: 12587
• Chemspider ID: 8949
• Wikipedia Title: Muscarine

CALCULATED PROPERTIES

• Acid pKa: 14.111784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.284701
• LogD (pH = 7.4): -4.284699
• Log P: -4.284701
• Molar Refractivity: 59.8931 cm^3
• Polarizability: 19.357342 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true