2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-1-olate

• ChemBase ID: 177325
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1cccc2c1[nH]c(n2)SCc1c(c(cc[n+]1[O-])OCCCOC)C
• Canonical SMILES: COCCCOc1cc[n+](c(c1C)CSc1nc2c([nH]1)cccc2)[O-]
• InChI: InChI=1S/C18H21N3O3S/c1-13-16(21(22)9-8-17(13)24-11-5-10-23-2)12-25-18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
• InChIKey: CGSOUPMFBQXHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-1-olate
• Synonyms: 2-[[[4-(3-Methoxypropoxy)-3-methyl-1-oxido-2-pyridinyl]methyl]thio]-1H-benzimidazole; Rabeprazole Sulfide N-Oxide

Database IDs

• CAS Number: 924663-40-1
• PubChem SID: 164233235
• PubChem CID: 16095900

CALCULATED PROPERTIES

• Acid pKa: 10.420717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3444276
• LogD (pH = 7.4): 2.36462
• Log P: 2.365252
• Molar Refractivity: 100.8084 cm^3
• Polarizability: 39.201572 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 152-154°C

Safety Information

• Storage Condition: -20°C Freezer