2-(2-amino-5-bromopyridin-3-yl)-1,1-dimethylpyrrolidin-1-ium iodide

• ChemBase ID: 210282
• Molecular Formular: C11H17BrIN3
• Molecular Mass: 398.08125
• Monoisotopic Mass: 396.96505756
• SMILES: c1(C2[N+](CCC2)(C)C)c(ncc(c1)Br)N.[I-]
• Canonical SMILES: Brc1cnc(c(c1)C1CCC[N+]1(C)C)N.[I-]
• InChI: InChI=1S/C11H17BrN3.HI/c1-15(2)5-3-4-10(15)9-6-8(12)7-14-11(9)13;/h6-7,10H,3-5H2,1-2H3,(H2,13,14);1H/q+1;/p-1
• InChIKey: DQIRZXVNKXUEPE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-bromopyridin-3-yl)-1,1-dimethylpyrrolidin-1-ium iodide
• IUPAC Traditional name: 2-(2-amino-5-bromopyridin-3-yl)-1,1-dimethylpyrrolidin-1-ium iodide

Database IDs

• PubChem SID: 164266192
• PubChem CID: 2863240

CALCULATED PROPERTIES

• Acid pKa: 18.44932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4974604
• LogD (pH = 7.4): -2.465936
• Log P: -2.4655178
• Molar Refractivity: 78.2053 cm^3
• Polarizability: 25.11381 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds