2-(pyridin-3-yl)piperidin-1-ium; dibutyl sulfanidyl(sulfanylidene)phosphonite

• ChemBase ID: 199686
• Molecular Formular: C18H33N2O2PS2
• Molecular Mass: 404.570581
• Monoisotopic Mass: 404.17210694
• SMILES: P(=S)([S-])(OCCCC)OCCCC.[NH2+]1C(c2cnccc2)CCCC1
• Canonical SMILES: C1CC[NH2+]C(C1)c1cccnc1.CCCCOP(=S)(OCCCC)[S-]
• InChI: InChI=1S/C10H14N2.C8H19O2PS2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;1-3-5-7-9-11(12,13)10-8-6-4-2/h3-4,6,8,10,12H,1-2,5,7H2;3-8H2,1-2H3,(H,12,13)
• InChIKey: PSVMERCUFCYDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)piperidin-1-ium; dibutyl sulfanidyl(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-(pyridin-3-yl)piperidin-1-ium; dibutyl sulfanidyl(sulfanylidene)phosphonite

Database IDs

• PubChem SID: 164255596
• PubChem CID: 16399454

CALCULATED PROPERTIES

• Acid pKa: 1.3512241
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4771285
• LogD (pH = 7.4): 2.4760973
• Log P: 4.0190663
• Molar Refractivity: 66.2238 cm^3
• Polarizability: 26.937378 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: O,O-dibutyl phosphorodithioate
• Classification: Rare Derivatives of Natural Compounds