[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]trimethylazanium iodide

• ChemBase ID: 201889
• Molecular Formular: C14H20INO3
• Molecular Mass: 377.21797
• Monoisotopic Mass: 377.04879151
• SMILES: c12cc(C(=O)CC[N+](C)(C)C)ccc1OCCO2.[I-]
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C14H20NO3.HI/c1-15(2,3)7-6-12(16)11-4-5-13-14(10-11)18-9-8-17-13;/h4-5,10H,6-9H2,1-3H3;1H/q+1;/p-1
• InChIKey: NIHVAVKVGGVMDO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]trimethylazanium iodide
• IUPAC Traditional name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]trimethylazanium iodide

Database IDs

• PubChem SID: 164257799
• PubChem CID: 6101182

CALCULATED PROPERTIES

• Acid pKa: 15.390226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9897995
• LogD (pH = 7.4): -2.9897995
• Log P: -2.9897995
• Molar Refractivity: 81.4602 cm^3
• Polarizability: 27.201742 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds