2,3,10,11-tetramethoxy-5-(4-methoxyphenyl)-5,13-dihydro-6λ5-azatetraphen-6-ylium chloride

• ChemBase ID: 190304
• Molecular Formular: C28H28ClNO5
• Molecular Mass: 493.97862
• Monoisotopic Mass: 493.16560068
• SMILES: [n+]12c(c3cc(c(cc3cc2)OC)OC)Cc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C1c2cc(OC)c(cc2Cc2[n+]1ccc1c2cc(c(c1)OC)OC)OC.[Cl-]
• InChI: InChI=1S/C28H28NO5.ClH/c1-30-20-8-6-17(7-9-20)28-22-16-27(34-5)25(32-3)14-19(22)12-23-21-15-26(33-4)24(31-2)13-18(21)10-11-29(23)28;/h6-11,13-16,28H,12H2,1-5H3;1H/q+1;/p-1
• InChIKey: SLQNDPIBSVKCPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,10,11-tetramethoxy-5-(4-methoxyphenyl)-5,13-dihydro-6λ^5-azatetraphen-6-ylium chloride
• IUPAC Traditional name: 2,3,10,11-tetramethoxy-5-(4-methoxyphenyl)-5,13-dihydro-6λ^5-azatetraphen-6-ylium chloride

Database IDs

• PubChem SID: 164246214
• PubChem CID: 44659354

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.048653733
• LogD (pH = 7.4): 0.048653733
• Log P: 0.048653733
• Molar Refractivity: 131.223 cm^3
• Polarizability: 51.72806 Å^3
• Polar Surface Area: 50.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds