[3-(adamantan-1-yl)-3-oxopropyl]trimethylazanium iodide

• ChemBase ID: 79882
• Molecular Formular: C16H28INO
• Molecular Mass: 377.30409
• Monoisotopic Mass: 377.12156252
• SMILES: [N+](CCC(=O)C12CC3CC(C1)CC(C2)C3)(C)(C)C.[I-]
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H28NO.HI/c1-17(2,3)5-4-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16;/h12-14H,4-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: PTYWAGMAZMNFOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(adamantan-1-yl)-3-oxopropyl]trimethylazanium iodide
• IUPAC Traditional name: [3-(adamantan-1-yl)-3-oxopropyl]trimethylazanium iodide
• Synonyms: [3-(1-adamantyl)-3-oxopropyl](trimethyl)ammonium iodide

Database IDs

• MDL Number: MFCD00181053
• PubChem SID: 162044645
• PubChem CID: 2775568

CALCULATED PROPERTIES

• Acid pKa: 17.275362
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3244236
• LogD (pH = 7.4): -1.3244236
• Log P: -1.3244236
• Molar Refractivity: 85.9814 cm^3
• Polarizability: 29.552406 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true