2-(6-aminopyridin-3-yl)-1-benzyl-1-methylpyrrolidin-1-ium iodide

• ChemBase ID: 119369
• Molecular Formular: C17H22IN3
• Molecular Mass: 395.28115
• Monoisotopic Mass: 395.08584572
• SMILES: [N+]1(C(c2cnc(N)cc2)CCC1)(Cc1ccccc1)C.[I-]
• Canonical SMILES: Nc1ccc(cn1)C1CCC[N+]1(C)Cc1ccccc1.[I-]
• InChI: InChI=1S/C17H22N3.HI/c1-20(13-14-6-3-2-4-7-14)11-5-8-16(20)15-9-10-17(18)19-12-15;/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H2,18,19);1H/q+1;/p-1
• InChIKey: UZDYUOWBYBEHKL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-1-benzyl-1-methylpyrrolidin-1-ium iodide
• IUPAC Traditional name: 2-(6-aminopyridin-3-yl)-1-benzyl-1-methylpyrrolidin-1-ium iodide
• Synonyms: 2-(6-aminopyridin-3-yl)-1-benzyl-1-methylpyrrolidin-1-ium iodide

Database IDs

• PubChem SID: 162107966
• PubChem CID: 2827157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.118527
• LogD (pH = 7.4): -1.5280305
• Log P: -1.5097972
• Molar Refractivity: 95.1951 cm^3
• Polarizability: 31.95952 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds