2,3,10,11-tetramethoxy-5-methyl-6λ5-azatetraphen-6-ylium hydrate chloride

• ChemBase ID: 187196
• Molecular Formular: C22H24ClNO5
• Molecular Mass: 417.88266
• Monoisotopic Mass: 417.13430055
• SMILES: [n+]12c(c3cc(c(cc3cc2)OC)OC)cc2c(c1C)cc(c(c2)OC)OC.[Cl-].O
• Canonical SMILES: COc1cc2c(cc1OC)cc[n+]1c2cc2cc(OC)c(cc2c1C)OC.O.[Cl-]
• InChI: InChI=1S/C22H22NO4.ClH.H2O/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18;;/h6-12H,1-5H3;1H;1H2/q+1;;/p-1
• InChIKey: FJIKEFFDENQLIH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,10,11-tetramethoxy-5-methyl-6λ^5-azatetraphen-6-ylium hydrate chloride
• IUPAC Traditional name: 2,3,10,11-tetramethoxy-5-methyl-6λ^5-azatetraphen-6-ylium hydrate chloride

Database IDs

• PubChem SID: 164243106
• PubChem CID: 6419900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20981164
• LogD (pH = 7.4): 0.20981164
• Log P: 0.20981164
• Molar Refractivity: 106.0779 cm^3
• Polarizability: 43.392464 Å^3
• Polar Surface Area: 41.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O, Cl-
• Classification: Genuine Natural Compounds