2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium

• ChemBase ID: 4310
• Molecular Formular: C16H21N2O2S+
• Molecular Mass: 305.41514
• Monoisotopic Mass: 305.13237392
• SMILES: Cc1cc(C)[n+](CCc2ccc(cc2)S(=O)(=O)N)c(C)c1
• Canonical SMILES: Cc1cc(C)cc([n+]1CCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
• InChIKey: UXBCHTZINZNVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium
• IUPAC Traditional name: 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium
• Synonyms: 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

Database IDs

• PubChem SID: 46504996; 160967742
• PubChem CID: 5289159

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.304458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7241726
• LogD (pH = 7.4): -2.7246456
• Log P: -2.7241666
• Molar Refractivity: 86.3052 cm^3
• Polarizability: 33.35901 Å^3
• Polar Surface Area: 64.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.32
• LOG S: -6.35
• Solubility (Water): 1.52e-04 g/l

DETAILS

DrugBank - DB04763

Drug information: experimental