trimethyl(1-{4-[(E)-2-phenylethenyl]phenoxy}propan-2-yl)azanium iodide

• ChemBase ID: 134107
• Molecular Formular: C20H26INO
• Molecular Mass: 423.33101
• Monoisotopic Mass: 423.10591246
• SMILES: CC(COc1ccc(cc1)/C=C/c1ccccc1)[N+](C)(C)C.[I-]
• Canonical SMILES: CC([N+](C)(C)C)COc1ccc(cc1)/C=C/c1ccccc1.[I-]
• InChI: InChI=1S/C20H26NO.HI/c1-17(21(2,3)4)16-22-20-14-12-19(13-15-20)11-10-18-8-6-5-7-9-18;/h5-15,17H,16H2,1-4H3;1H/q+1;/p-1/b11-10+
• InChIKey: BYWAIYMZODCNFQ-ASTDGNLGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(1-{4-[(E)-2-phenylethenyl]phenoxy}propan-2-yl)azanium iodide
• IUPAC Traditional name: trimethyl(1-{4-[(E)-2-phenylethenyl]phenoxy}propan-2-yl)azanium iodide
• Synonyms: F3; N,N,N-Trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide

Database IDs

• MDL Number: MFCD03453626
• PubChem SID: 24277847; 162228384
• PubChem CID: 10047903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4282985
• LogD (pH = 7.4): 0.4282985
• Log P: 0.4282985
• Molar Refractivity: 106.3275 cm^3
• Polarizability: 36.783737 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble30 mg/mL; H2O: insoluble
• Apperance: white

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 ... CA1(759), CA2(760), CA4(280741), CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143), HRH3(11255), MMP1(4312), MMP2(4313), MMP8(4317), MMP9(4318)rat ... Hrh3(85268)

DETAILS

Sigma Aldrich - T6692

Biochem/physiol Actions
Nicotinic acetylcholine receptor antagonist.