5-(ethoxycarbonyl)-1-ethyl-2-methyl-3-(3-sulfonatopropyl)-1H-1,3-benzodiazol-3-ium

• ChemBase ID: 229101
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: [n+]1(c(n(c2c1cc(C(=O)OCC)cc2)CC)C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(n2CC)C
• InChI: InChI=1S/C16H22N2O5S/c1-4-17-12(3)18(9-6-10-24(20,21)22)15-11-13(7-8-14(15)17)16(19)23-5-2/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: JCCIQGDNNSRLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)-1-ethyl-2-methyl-3-(3-sulfonatopropyl)-1H-1,3-benzodiazol-3-ium
• IUPAC Traditional name: 6-(ethoxycarbonyl)-3-ethyl-2-methyl-1-(3-sulfonatopropyl)-1,3-benzodiazol-1-ium
• Synonyms: 3-[6-(ethoxycarbonyl)-3-ethyl-2-methyl-3H-benzimidazol-1-ium-1-yl]propane-1-sulfonate

Database IDs

• CAS Number: 32634-39-2
• MDL Number: MFCD00387477
• PubChem SID: 164285011
• PubChem CID: 1575503

CALCULATED PROPERTIES

• Acid pKa: -1.1540782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.1614904
• LogD (pH = 7.4): -4.161492
• Log P: -2.9850929
• Molar Refractivity: 100.2168 cm^3
• Polarizability: 36.588425 Å^3
• Polar Surface Area: 92.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.553

Product Information

• Purity: 95%