1-methyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide

• ChemBase ID: 174024
• Molecular Formular: C11H17IN2
• Molecular Mass: 304.17055
• Monoisotopic Mass: 304.04364655
• SMILES: [I-].c1cc[n+](cc1[C@@H]1N(CCC1)C)C
• Canonical SMILES: CN1CCC[C@@H]1c1ccc[n+](c1)C.[I-]
• InChI: InChI=1S/C11H17N2.HI/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2;/h3,5,7,9,11H,4,6,8H2,1-2H3;1H/q+1;/p-1/t11-;/m1./s1
• InChIKey: DYAGPCQOMOCCFX-RFVHGSKJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
• Synonyms: (S)-1-Methyl-3-(1-methyl-2-pyrrolidinyl)pyridinium Iodide, NIM; (S)-1-Methylnicotinium Iodide

Database IDs

• CAS Number: 21446-46-8
• PubChem SID: 164229934
• PubChem CID: 71750477

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -5.2731233
• LogD (pH = 7.4): -3.5062864
• Log P: -2.7808337
• Molar Refractivity: 55.8104 cm^3
• Polarizability: 21.464619 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Cyrstalline Solid
• Melting Point: 165-165.5°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M323275

A metabolite of Nicotine.

REFERENCES

• Seeman, J.I. and Whidby, J.F.: J. Org. Chem., 41, 24, 3824 (1976)
• Oldendorf, W.H., et al.: Proc. Natl. Acad. Sci., USA, 90, 307 (1993)