trimethyl[4-(2-oxopyrrolidin-1-yl)but-2-yn-1-yl]azanium iodide

• ChemBase ID: 103931
• Molecular Formular: C11H19IN2O
• Molecular Mass: 322.18583
• Monoisotopic Mass: 322.05421124
• SMILES: [I-].C[N+](C)(C)CC#CCN1CCCC1=O
• Canonical SMILES: O=C1CCCN1CC#CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C11H19N2O.HI/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14;/h6-10H2,1-3H3;1H/q+1;/p-1
• InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[4-(2-oxopyrrolidin-1-yl)but-2-yn-1-yl]azanium iodide
• IUPAC Traditional name: oxotremorine M iodide
• Synonyms: Oxotremorine M; N,N,N,-Trimethyl-4-(2-oxo-1-pyrrolidinyl)-2-butyn-1-ammonium iodide; OXOTREMORINE METHIODIDE; Oxotremorine methiodide; Oxotremorine M

Database IDs

• CAS Number: 63939-65-1
• MDL Number: MFCD00055133
• PubChem SID: 162091655; 24277861
• PubChem CID: 3027782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.025781
• LogD (pH = 7.4): -4.025781
• Log P: -4.025781
• Molar Refractivity: 69.6507 cm^3
• Polarizability: 21.835224 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble4.6 mg/mL; H2O: soluble24 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: 2-8°C
• RTECS: ER9552000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

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

DETAILS

Sigma Aldrich - O100

Biochem/physiol Actions
Nonselective muscarinic acetylcholine receptor agonist.