1-methyl-3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridin-1-ium iodide

• ChemBase ID: 174063
• Molecular Formular: C10H14IN3O
• Molecular Mass: 319.14213
• Monoisotopic Mass: 319.01816008
• SMILES: c1c[n+](cc(c1)[C@H]1N(CCC1)N=O)C.[I-]
• Canonical SMILES: O=NN1CCC[C@H]1c1ccc[n+](c1)C.[I-]
• InChI: InChI=1S/C10H14N3O.HI/c1-12-6-2-4-9(8-12)10-5-3-7-13(10)11-14;/h2,4,6,8,10H,3,5,7H2,1H3;1H/q+1;/p-1/t10-;/m0./s1
• InChIKey: LCKVNVKXBMHFMM-PPHPATTJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridin-1-ium iodide
• Synonyms: N’-Nitrosonornicotine Methiodide; (S)-1-Methyl-3-(1-nitroso-2-pyrrolidinyl)pyridinium Iodide; N-Methyl-N'-nitrosonornicotinium Iodide

Database IDs

• CAS Number: 53844-48-7
• PubChem SID: 164229973
• PubChem CID: 71750503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9326506
• LogD (pH = 7.4): -2.9323926
• Log P: -2.9323893
• Molar Refractivity: 55.8728 cm^3
• Polarizability: 20.546717 Å^3
• Polar Surface Area: 36.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325813

A potent carcinogen.

REFERENCES

• Zymalkowski, F., et al.: Arch. Pharm., 292, 9 (1959)
• Mizoguchi, T., et al.: Chem. Pharm. Bull., 9, 818 (1959)