1,2,3-trimethyl-4,9-dioxo-1H,4H,9H-naphtho[2,3-d]imidazol-3-ium methanesulfonate

• ChemBase ID: 85173
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: [n+]1(c(C)n(c2c1C(=O)c1ccccc1C2=O)C)C.S(=O)(=O)([O-])C
• Canonical SMILES: [O-]S(=O)(=O)C.O=C1c2ccccc2C(=O)c2c1[n+](C)c(n2C)C
• InChI: InChI=1S/C14H13N2O2.CH4O3S/c1-8-15(2)11-12(16(8)3)14(18)10-7-5-4-6-9(10)13(11)17;1-5(2,3)4/h4-7H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: GOMWFIMTXQDUKE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl-4,9-dioxo-1H,4H,9H-naphtho[2,3-d]imidazol-3-ium methanesulfonate
• IUPAC Traditional name: 1,2,3-trimethyl-4,9-dioxonaphtho[2,3-d]imidazol-1-ium methanesulfonate
• Synonyms: 1,2,3-trimethyl-4,9-dioxo-4,9-dihydro-3H-naphtho[2,3-d]imidazol-1-ium methanesulphonate

Database IDs

• MDL Number: MFCD00832029
• PubChem SID: 162072289
• PubChem CID: 44119046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0452528
• LogD (pH = 7.4): -3.0452528
• Log P: -3.0452528
• Molar Refractivity: 78.9071 cm^3
• Polarizability: 25.671425 Å^3
• Polar Surface Area: 42.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true