1,5,6-trimethyl-1,2,3,4-tetrahydropyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 79933
• Molecular Formular: C15H22NO3S
• Molecular Mass: 296.40508
• Monoisotopic Mass: 296.13203957
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].[N+]1(C(=C(C)CCC1)C)C
• Canonical SMILES: CC1=C(C)CCC[N+]1C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C8H15N.C7H8O3S/c1-7-5-4-6-9(3)8(7)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)
• InChIKey: AFBJFSRWSQTREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,6-trimethyl-1,2,3,4-tetrahydropyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,2,3-trimethyl-1,4,5,6-tetrahydropyridin-1-ium tosylate
• Synonyms: 1,5,6-trimethyl-1,2,3,4-tetrahydropyridinium 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD08445512
• PubChem SID: 162044696
• PubChem CID: 2775628

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true