triethyl({2-[4-(2-phenylethenyl)phenoxy]ethyl})azanium iodide

• ChemBase ID: 155088
• Molecular Formular: C22H30INO
• Molecular Mass: 451.38417
• Monoisotopic Mass: 451.13721259
• SMILES: CC[N+](CC)(CC)CCOc1ccc(cc1)/C=C/c1ccccc1.[I-]
• Canonical SMILES: CC[N+](CCOc1ccc(cc1)/C=C/c1ccccc1)(CC)CC.[I-]
• InChI: InChI=1S/C22H30NO.HI/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20;/h7-17H,4-6,18-19H2,1-3H3;1H/q+1;/p-1
• InChIKey: RDTKUZXIHMTSJO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl({2-[4-(2-phenylethenyl)phenoxy]ethyl})azanium iodide
• IUPAC Traditional name: triethyl({2-[4-(2-phenylethenyl)phenoxy]ethyl})azanium iodide
• Synonyms: N,N,N-Triethyl-2-(4-trans-stilbenoxy)ethylammonium iodide; MG 624

Database IDs

• CAS Number: 77257-42-2
• MDL Number: MFCD00865233
• PubChem SID: 162249226; 24278547
• PubChem CID: 6433339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0821474
• LogD (pH = 7.4): 1.0821474
• Log P: 1.0821474
• Molar Refractivity: 116.1545 cm^3
• Polarizability: 40.477745 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≤22 mg/mL; H2O: insoluble

Safety Information

• RTECS: BS4305000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRNA7(1139)

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C22H30INO

DETAILS

Sigma Aldrich - M3184

Biochem/physiol Actions
Nicotinic acetylcholine receptor antagonist; selectively inhibits neuronal nicotinic α-bungarotoxin sensitive receptors that contain the α7 subunit.