dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate

C35H46F6NO10P — CID 139181669

About dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate

dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate (PubChem CID 139181669) has the molecular formula C35H46F6NO10P and a molecular weight of 785.71 g/mol. Its IUPAC name is dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate.

Molecular Properties

• Compound Name: dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate
• PubChem CID: 139181669
• Molecular Formula: C35H46F6NO10P
• Molecular Weight: 785.71 g/mol
• Exact Mass: 785.28
• IUPAC Name: dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate
• SMILES: F[P-](F)(F)(F)(F)F.O=C1CC(=O)OCCOCCOCCOc2ccccc2OCCOCCOCCO1.c1ccc(C[NH2+]Cc2ccccc2)cc1
• InChI: InChI=1S/C21H30O10.C14H15N.F6P/c22-20-17-21(23)31-16-12-27-8-6-25-10-14-29-19-4-2-1-3-18(19)28-13-9-24-5-7-26-11-15-30-20;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-7(2,3,4,5)6/h1-4H,5-17H2;1-10,15H,11-12H2;/q;;-1/p+1
• InChIKey: ODXHMVLSAZWTMR-UHFFFAOYSA-O
• XLogP: 6.33
• TPSA: 124.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.71
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate?

The IUPAC name of dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate (CID 139181669) is dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate.

What is the SMILES notation for dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate?

The canonical SMILES for dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C1CC(=O)OCCOCCOCCOc2ccccc2OCCOCCOCCO1.c1ccc(C[NH2+]Cc2ccccc2)cc1.

What is the InChIKey of dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate?

The InChIKey is ODXHMVLSAZWTMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30O10.C14H15N.F6P/c22-20-17-21(23)31-16-12-27-8-6-25-10-14-29-19-4-2-1-3-18(19)28-13-9-24-5-7-26-11-15-30-20;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-7(2,3,4,5)6/h1-4H,5-17H2;1-10,15H,11-12H2;/q;;-1/p+1.

What are the key properties of dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate?

dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate has a molecular weight of 785.71 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzylazanium;2,5,8,11,15,18,21,24-octaoxabicyclo[23.4.0]nonacosa-1(29),25,27-triene-12,14-dione;hexafluorophosphate is sourced from PubChem (CID 139181669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).