1-[2-(4-chlorophenyl)ethyl]-2,4,6-triphenylpyridin-1-ium; tetraoxo-$l^{7}-chloranuide

• ChemBase ID: 85490
• Molecular Formular: C31H25Cl2NO4
• Molecular Mass: 546.4405
• Monoisotopic Mass: 545.11606365
• SMILES: [n+]1(c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)CCc1ccc(cc1)Cl.[Cl-](=O)(=O)(=O)=O
• Canonical SMILES: O=[Cl-](=O)(=O)=O.Clc1ccc(cc1)CC[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H25ClN.ClHO4/c32-29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27;2-1(3,4)5/h1-19,22-23H,20-21H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: IDKFWXYFHBTDMT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-2,4,6-triphenylpyridin-1-ium; tetraoxo-$l^{7}-chloranuide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-2,4,6-triphenylpyridin-1-ium; tetraoxo-$l^{7}-chloranuide
• Synonyms: 1-[2-(4-Chlorophenyl)ethyl]-2,4,6-triphenylpridinium perchlorate

Database IDs

• MDL Number: MFCD01114225
• PubChem SID: 162072606
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2110624
• LogD (pH = 7.4): 4.2110624
• Log P: 4.2110624
• Molar Refractivity: 139.3925 cm^3
• Polarizability: 57.922848 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false