3-methyl-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide

• ChemBase ID: 281009
• Molecular Formular: C14H18IN5O
• Molecular Mass: 399.23009
• Monoisotopic Mass: 399.05560822
• SMILES: n1(C(=O)N2CCN(c3ncccc3)CC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCN(CC1)c1ccccn1.[I-]
• InChI: InChI=1S/C14H18N5O.HI/c1-16-6-7-19(12-16)14(20)18-10-8-17(9-11-18)13-4-2-3-5-15-13;/h2-7,12H,8-11H2,1H3;1H/q+1;/p-1
• InChIKey: UTUSCAUAIQXEJY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]imidazol-1-ium iodide
• Synonyms: 3-methyl-1-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099750
• PubChem SID: 180666540
• PubChem CID: 43327965

CALCULATED PROPERTIES

• Acid pKa: 17.914082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.0119367
• LogD (pH = 7.4): -3.1868463
• Log P: -3.144912
• Molar Refractivity: 76.4016 cm^3
• Polarizability: 28.666256 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.288

Product Information

• Purity: 95%