1-(2-{[(pentamethylphenyl)methoxy]carbonyl}phenyl)triaz-2-yn-2-ium-1-ide

• ChemBase ID: 81051
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)OCc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C19H21N3O2/c1-11-12(2)14(4)17(15(5)13(11)3)10-24-19(23)16-8-6-7-9-18(16)21-22-20/h6-9H,10H2,1-5H3
• InChIKey: AQZHCBQFFNTPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(pentamethylphenyl)methoxy]carbonyl}phenyl)triaz-2-yn-2-ium-1-ide
• IUPAC Traditional name: 1-(2-{[(pentamethylphenyl)methoxy]carbonyl}phenyl)triaz-2-yn-2-ium-1-ide
• Synonyms: 2,3,4,5,6-pentamethylbenzyl 2-azidobenzoate

Database IDs

• MDL Number: MFCD00211393
• PubChem SID: 162068170
• PubChem CID: 2776888

CALCULATED PROPERTIES

• Acid pKa: 4.2034707
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.159976
• LogD (pH = 7.4): 8.180554
• Log P: 6.585826
• Molar Refractivity: 118.2622 cm^3
• Polarizability: 35.38885 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false