4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-methyl-1-(triphenylmethyl)-1H-imidazol-3-ium iodide

• ChemBase ID: 179338
• Molecular Formular: C30H34IN3O2
• Molecular Mass: 595.51433
• Monoisotopic Mass: 595.16957534
• SMILES: [n+]1(cn(cc1CCNC(=O)OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)C.[I-]
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1cn(c[n+]1C)C(c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C30H33N3O2.HI/c1-29(2,3)35-28(34)31-21-20-27-22-33(23-32(27)4)30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-19,22-23H,20-21H2,1-4H3;1H
• InChIKey: ABUSWRWIADKEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-methyl-1-(triphenylmethyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 5-{2-[(tert-butoxycarbonyl)amino]ethyl}-1-methyl-3-(triphenylmethyl)imidazol-1-ium iodide
• Synonyms: 1-Trityl-3-methyl-4-(N-Boc-2-aminoethyl)imidazolium Iodide

Database IDs

• PubChem SID: 164235248
• PubChem CID: 46783207

CALCULATED PROPERTIES

• Acid pKa: 14.955655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.15758
• LogD (pH = 7.4): 2.15758
• Log P: 2.15758
• Molar Refractivity: 141.676 cm^3
• Polarizability: 54.505238 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid