trimethyl({3-[5-(1-phenylethyl)furan-2-carbonyloxy]butyl})azanium iodide

• ChemBase ID: 192126
• Molecular Formular: C20H28INO3
• Molecular Mass: 457.34569
• Monoisotopic Mass: 457.11139176
• SMILES: c1(oc(C(=O)OC(CC[N+](C)(C)C)C)cc1)C(c1ccccc1)C.[I-]
• Canonical SMILES: CC(OC(=O)c1ccc(o1)C(c1ccccc1)C)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C20H28NO3.HI/c1-15(13-14-21(3,4)5)23-20(22)19-12-11-18(24-19)16(2)17-9-7-6-8-10-17;/h6-12,15-16H,13-14H2,1-5H3;1H/q+1;/p-1
• InChIKey: OTAOKAAYYHZGMJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({3-[5-(1-phenylethyl)furan-2-carbonyloxy]butyl})azanium iodide
• IUPAC Traditional name: trimethyl({3-[5-(1-phenylethyl)furan-2-carbonyloxy]butyl})azanium iodide

Database IDs

• PubChem SID: 164248036
• PubChem CID: 44655638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4093274
• LogD (pH = 7.4): -0.4093274
• Log P: -0.4093274
• Molar Refractivity: 107.9314 cm^3
• Polarizability: 37.33037 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds