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

• ChemBase ID: 191351
• Molecular Formular: C29H30ClNO6
• Molecular Mass: 524.0046
• Monoisotopic Mass: 523.17616537
• SMILES: [n+]12c(c3cc(c(cc3cc2)OC)OC)Cc2c(C1c1cc(c(cc1)OC)OC)cc(c(c2)OC)OC.[Cl-]
• Canonical SMILES: COc1cc2c(cc1OC)Cc1[n+](C2c2ccc(c(c2)OC)OC)ccc2c1cc(OC)c(c2)OC.[Cl-]
• InChI: InChI=1S/C29H30NO6.ClH/c1-31-23-8-7-18(13-24(23)32-2)29-21-16-28(36-6)26(34-4)14-19(21)11-22-20-15-27(35-5)25(33-3)12-17(20)9-10-30(22)29;/h7-10,12-16,29H,11H2,1-6H3;1H/q+1;/p-1
• InChIKey: QHKFSNVNHHFECP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247261
• PubChem CID: 44654596

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.109017536
• LogD (pH = 7.4): -0.109017536
• Log P: -0.109017536
• Molar Refractivity: 137.6862 cm^3
• Polarizability: 54.23858 Å^3
• Polar Surface Area: 59.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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