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

• ChemBase ID: 190997
• Molecular Formular: C28H28ClNO4
• Molecular Mass: 477.97922
• Monoisotopic Mass: 477.17068606
• SMILES: [n+]12c(c3cc(c(cc3cc2)OC)OC)Cc2c(C1c1ccc(cc1)C)cc(c(c2)OC)OC.[Cl-]
• Canonical SMILES: COc1cc2c(cc1OC)Cc1[n+](C2c2ccc(cc2)C)ccc2c1cc(OC)c(c2)OC.[Cl-]
• InChI: InChI=1S/C28H28NO4.ClH/c1-17-6-8-18(9-7-17)28-22-16-27(33-5)25(31-3)14-20(22)12-23-21-15-26(32-4)24(30-2)13-19(21)10-11-29(23)28;/h6-11,13-16,28H,12H2,1-5H3;1H/q+1;/p-1
• InChIKey: NCUACCHFTYZHTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246907
• PubChem CID: 44656454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7197464
• LogD (pH = 7.4): 0.7197464
• Log P: 0.7197464
• Molar Refractivity: 129.801 cm^3
• Polarizability: 50.99381 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds