1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium hydroiodide iodide

• ChemBase ID: 153935
• Molecular Formular: C20H36I2N2
• Molecular Mass: 558.32218
• Monoisotopic Mass: 558.09679516
• SMILES: CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C.I.[I-]
• Canonical SMILES: CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C.I.[I-]
• InChI: InChI=1S/C20H35N2.2HI/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2;;/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3;2*1H/q+1;;/p-1/t20-;;/m0../s1
• InChIKey: NNVBWSUAQNYTGZ-FJSYBICCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium hydroiodide iodide
• IUPAC Traditional name: 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium hydroiodide iodide
• Synonyms: N-n-Decylnicotinium iodide hydriodide; NDNI hydriodide

Database IDs

• MDL Number: MFCD08276923
• PubChem SID: 24724552; 162248074
• PubChem CID: 16078990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1794878
• LogD (pH = 7.4): 0.57389176
• Log P: 1.2104774
• Molar Refractivity: 97.29 cm^3
• Polarizability: 38.082993 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ~15 mg/mL
• Apperance: light yellow solid

Safety Information

• Storage Condition: protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: (The product is pure based on CHN, NMR, MS)
• Empirical Formula (Hill Notation): C20H36I2N2

DETAILS

Sigma Aldrich - N5537

Biochem/physiol Actions
Highly selective α4β2 nicotinic receptor antagonist