1-chloro-4,19-dimethoxy-2,21-dioxa-10λ5,13λ5-diaza-1-manganapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15(20),16,18-octaene-10,13-bis(ylium)-1,1-diuide

• ChemBase ID: 313124
• Molecular Formular: C18H18ClMnN2O4
• Molecular Mass: 416.737569
• Monoisotopic Mass: 416.03355485
• SMILES: c12c(c(ccc1)OC)O[Mn-2]13([N+](=C2)CC[N+]1=Cc1c(O3)c(ccc1)OC)Cl
• Canonical SMILES: COc1cccc2c1O[Mn-2]13(Cl)Oc4c(OC)cccc4C=[N+]3CC[N+]1=C2
• InChI: InChI=1S/C18H20N2O4.ClH.Mn/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22;;/h3-8,11-12,21-22H,9-10H2,1-2H3;1H;/q;;+3/p-3/b19-11+,20-12+
• InChIKey: YUZJJFWCXJDFOQ-GAMUHHASSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4,19-dimethoxy-2,21-dioxa-10λ^5,13λ^5-diaza-1-manganapentacyclo[11.8.0.0^1,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,9,13,15(20),16,18-octaene-10,13-bis(ylium)-1,1-diuide
• IUPAC Traditional name: 1-chloro-4,19-dimethoxy-2,21-dioxa-10λ^5,13λ^5-diaza-1-manganapentacyclo[11.8.0.0^1,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,9,13,15(20),16,18-octaene-10,13-bis(ylium)-1,1-diuide
• Synonyms: EUK 134

Database IDs

• CAS Number: 81065-76-1

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.45073
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7642484
• LogD (pH = 7.4): -2.7642484
• Log P: -2.7642484
• Molar Refractivity: 101.8467 cm^3
• Polarizability: 39.483303 Å^3
• Polar Surface Area: 42.94 Å^2
• Rotatable Bonds: 2

PROPERTIES

Pharmacology Properties

• Target: Beta Amyloid

Product Information

• Salt Data: Free Base