azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)

C22H12F40NO8P2- — CID 165364093

About azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)

azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate) (PubChem CID 165364093) has the molecular formula C22H12F40NO8P2- and a molecular weight of 1240.21 g/mol. Its IUPAC name is azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate).

Molecular Properties

• Compound Name: azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)
• PubChem CID: 165364093
• Molecular Formula: C22H12F40NO8P2-
• Molecular Weight: 1240.21 g/mol
• Exact Mass: 1239.94
• IUPAC Name: azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)
• SMILES: O=P([O-])(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.O=P([O-])(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.[NH4+]
• InChI: InChI=1S/2C11H5F20O4P.H3N/c2*12-2(13)4(16,17)6(20,21)8(24,25)10(28,29)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)1-35-36(32,33)34;/h2*2H,1H2,(H2,32,33,34);1H3/p-1
• InChIKey: LRTHMHTXAKXBEJ-UHFFFAOYSA-M
• XLogP: 11.27
• TPSA: 175.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1240.21
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)?

The IUPAC name of azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate) (CID 165364093) is azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate).

What is the SMILES notation for azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)?

The canonical SMILES for azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate) is O=P([O-])(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.O=P([O-])(O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.[NH4+].

What is the InChIKey of azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)?

The InChIKey is LRTHMHTXAKXBEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C11H5F20O4P.H3N/c2*12-2(13)4(16,17)6(20,21)8(24,25)10(28,29)11(30,31)9(26,27)7(22,23)5(18,19)3(14,15)1-35-36(32,33)34;/h2*2H,1H2,(H2,32,33,34);1H3/p-1.

What are the key properties of azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate)?

azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate) has a molecular weight of 1240.21 g/mol, XLogP of 11.27, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azanium bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl hydrogen phosphate) is sourced from PubChem (CID 165364093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).