trimethyl({[(2S,5S)-2-methyl-1,3-oxathiolan-5-yl]methyl})azanium iodide

• ChemBase ID: 130572
• Molecular Formular: C8H18INOS
• Molecular Mass: 303.20409
• Monoisotopic Mass: 303.0153832
• SMILES: C[C@H]1O[C@H](CS1)C[N+](C)(C)C.[I-]
• Canonical SMILES: C[C@@H]1SC[C@@H](O1)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C8H18NOS.HI/c1-7-10-8(6-11-7)5-9(2,3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1/t7-,8-;/m0./s1
• InChIKey: TWNAKQKXXMGYQT-WSZWBAFRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({[(2S,5S)-2-methyl-1,3-oxathiolan-5-yl]methyl})azanium iodide
• IUPAC Traditional name: trimethyl({[(2S,5S)-2-methyl-1,3-oxathiolan-5-yl]methyl})azanium iodide
• Synonyms: OXA-22; cis-2-Methyl-5-trimethylammoniummethyl-1,3-oxathiolane iodide; 顺式-2-甲基-5-三甲基铵甲基-1,3-氧硫杂环戊烷碘化物

Database IDs

• CAS Number: 76541-57-6
• MDL Number: MFCD00069222
• PubChem SID: 24277828; 162224850
• PubChem CID: 12239993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.3869364
• LogD (pH = 7.4): -3.3869364
• Log P: -3.3869364
• Molar Refractivity: 61.6651 cm^3
• Polarizability: 19.96253 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble; methanol: soluble
• Apperance: yellow

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

DETAILS

Sigma Aldrich - C011

Biochem/physiol Actions
强效毒蕈碱型乙酰胆碱受体激动剂。
Caution
感光性