10-hydroxy-3,4,11-trimethoxy-7,8-dihydro-6λ5-azatetraphen-6-ylium

• ChemBase ID: 127929
• Molecular Formular: C20H20NO4+
• Molecular Mass: 338.3771
• Monoisotopic Mass: 338.13923313
• SMILES: COc1c(c2c[n+]3c(cc2cc1)c1cc(c(cc1CC3)O)OC)OC
• Canonical SMILES: COc1cc2c(cc1O)CC[n+]1c2cc2ccc(c(c2c1)OC)OC
• InChI: InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1
• InChIKey: MXTLAHSTUOXGQF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-hydroxy-3,4,11-trimethoxy-7,8-dihydro-6λ^5-azatetraphen-6-ylium
• IUPAC Traditional name: jatrorrhizine
• Synonyms: Neprotine; Yatrorizine; Jateorhizine; Jatrorrhizine; jateorrhizine; neprotin; Jatrorrhizine

Database IDs

• CAS Number: 3621-38-3
• PubChem SID: 162222245
• PubChem CID: 72323
• Wikipedia Title: Jatrorrhizine

CALCULATED PROPERTIES

• Acid pKa: 9.227658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.367863
• LogD (pH = 7.4): -1.3741457
• Log P: -1.3677824
• Molar Refractivity: 96.2005 cm^3
• Polarizability: 39.119354 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder