3-methyl-1-(4-phenylpiperazine-1-carbonyl)-1H-imidazol-3-ium iodide

• ChemBase ID: 280995
• Molecular Formular: C15H19IN4O
• Molecular Mass: 398.24203
• Monoisotopic Mass: 398.06035925
• SMILES: n1(C(=O)N2CCN(CC2)c2ccccc2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCN(CC1)c1ccccc1.[I-]
• InChI: InChI=1S/C15H19N4O.HI/c1-16-7-8-19(13-16)15(20)18-11-9-17(10-12-18)14-5-3-2-4-6-14;/h2-8,13H,9-12H2,1H3;1H/q+1;/p-1
• InChIKey: YEUNSVOUDOXREF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-phenylpiperazine-1-carbonyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-(4-phenylpiperazine-1-carbonyl)imidazol-1-ium iodide
• Synonyms: 3-methyl-1-[(4-phenylpiperazin-1-yl)carbonyl]-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099737
• PubChem SID: 180666526
• PubChem CID: 43145422

CALCULATED PROPERTIES

• Acid pKa: 17.914082
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5252666
• LogD (pH = 7.4): -2.521742
• Log P: -2.521697
• Molar Refractivity: 78.245 cm^3
• Polarizability: 29.55264 Å^3
• Polar Surface Area: 32.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.34

Product Information

• Purity: 95%