1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium; bis(tetrafluoroboranuide)

• ChemBase ID: 278912
• Molecular Formular: C9H18B2F8N4O
• Molecular Mass: 371.8746456
• Monoisotopic Mass: 372.15389778
• SMILES: n1c(noc1C)C[NH+]1CCC[NH2+]CC1.[B-](F)(F)(F)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.F[B-](F)(F)F.Cc1onc(n1)C[NH+]1CC[NH2+]CCC1
• InChI: InChI=1S/C9H16N4O.2BF4/c1-8-11-9(12-14-8)7-13-5-2-3-10-4-6-13;2*2-1(3,4)5/h10H,2-7H2,1H3;;/q;2*-1/p+2
• InChIKey: RMTMZDHTINURME-UHFFFAOYSA-P

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium; bis(tetrafluoroboranuide)
• IUPAC Traditional name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium ditetrafluoroborate
• Synonyms: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1,4-diium; bis(tetrafluoroboranuide)

Database IDs

• MDL Number: MFCD20233551
• PubChem SID: 164334822
• PubChem CID: 54595035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4741178
• LogD (pH = 7.4): -2.6357977
• Log P: -0.10355535
• Molar Refractivity: 77.2208 cm^3
• Polarizability: 20.47917 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%