4,7-diethoxy-1,3-dimethyl-2-(methylsulfanyl)-1H-1,3-benzodiazol-3-ium perchlorate

• ChemBase ID: 83296
• Molecular Formular: C14H21ClN2O6S
• Molecular Mass: 380.84434
• Monoisotopic Mass: 380.08088508
• SMILES: [n+]1(c(SC)n(c2c(ccc(c12)OCC)OCC)C)C.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCOc1ccc(c2c1[n+](C)c(n2C)SC)OCC
• InChI: InChI=1S/C14H21N2O2S.ClHO4/c1-6-17-10-8-9-11(18-7-2)13-12(10)15(3)14(19-5)16(13)4;2-1(3,4)5/h8-9H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YNZRBPUMOJJZSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-diethoxy-1,3-dimethyl-2-(methylsulfanyl)-1H-1,3-benzodiazol-3-ium perchlorate
• IUPAC Traditional name: 4,7-diethoxy-1,3-dimethyl-2-(methylsulfanyl)-1,3-benzodiazol-1-ium perchlorate ion
• Synonyms: 4,7-diethoxy-1,3-dimethyl-2-(methylthio)-3H-benzo[d]imidazol-1-ium perchlorate

Database IDs

• MDL Number: MFCD00148928
• PubChem SID: 162070415
• PubChem CID: 2780027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1947604
• LogD (pH = 7.4): -1.1947604
• Log P: -1.1947604
• Molar Refractivity: 90.6061 cm^3
• Polarizability: 32.082466 Å^3
• Polar Surface Area: 27.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true