2,4-bis(morpholin-4-yl)-6-(thiophen-2-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide

• ChemBase ID: 83280
• Molecular Formular: C15H19Cl4FeN4O3S
• Molecular Mass: 533.05836
• Monoisotopic Mass: 530.92813471
• SMILES: [o+]1c(N2CCOCC2)nc(N2CCOCC2)nc1c1cccs1.[Fe-](Cl)(Cl)(Cl)Cl
• Canonical SMILES: O1CCN(CC1)c1nc([o+]c(n1)c1cccs1)N1CCOCC1.Cl[Fe-](Cl)(Cl)Cl
• InChI: InChI=1S/C15H19N4O3S.4ClH.Fe/c1-2-12(23-11-1)13-16-14(18-3-7-20-8-4-18)17-15(22-13)19-5-9-21-10-6-19;;;;;/h1-2,11H,3-10H2;4*1H;/q+1;;;;;+3/p-4
• InChIKey: SZQRCEULTVHGJH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(morpholin-4-yl)-6-(thiophen-2-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide
• IUPAC Traditional name: 2,4-bis(morpholin-4-yl)-6-(thiophen-2-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide
• Synonyms: 2,4-Dimorpholino-6-(2-thienyl)oxadiazinium tetrachloroferrate

Database IDs

• MDL Number: MFCD00151560
• PubChem SID: 162070399
• PubChem CID: 2779996

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2707
• LogD (pH = 7.4): 2.2707
• Log P: 2.2707
• Molar Refractivity: 109.3164 cm^3
• Polarizability: 33.080425 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false