1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium

• ChemBase ID: 2056
• Molecular Formular: C17H19N2+
• Molecular Mass: 251.34616
• Monoisotopic Mass: 251.15482362
• SMILES: Cc1cnc2c(c1)c(C)c(C)c1c2[n+](C)cc(C)c1
• Canonical SMILES: Cc1cnc2c(c1)c(C)c(c1c2[n+](C)cc(c1)C)C
• InChI: InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1
• InChIKey: FQTUZNACZKILMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium
• IUPAC Traditional name: 1,3,5,6,8-pentamethyl-1,10-phenanthrolin-1-ium
• Synonyms: 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium

Database IDs

• PubChem SID: 46508662; 160965510
• PubChem CID: 168131

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.03801005
• LogD (pH = 7.4): 0.042367257
• Log P: 0.04242312
• Molar Refractivity: 80.4703 cm^3
• Polarizability: 32.830975 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.56
• LOG S: -6.14
• Solubility (Water): 2.05e-04 g/l

DETAILS

DrugBank - DB02310

Drug information: experimental