bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium

C26H20F38NO6P — CID 138394908

About bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium

bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium (PubChem CID 138394908) has the molecular formula C26H20F38NO6P and a molecular weight of 1195.35 g/mol. Its IUPAC name is bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium.

Molecular Properties

• Compound Name: bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium
• PubChem CID: 138394908
• Molecular Formula: C26H20F38NO6P
• Molecular Weight: 1195.35 g/mol
• Exact Mass: 1195.04
• IUPAC Name: bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium
• SMILES: O=P([O-])(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.OCC[NH2+]CCO
• InChI: InChI=1S/C22H9F38O4P.C4H11NO2/c23-5(24,9(29,30)13(37,38)17(45,46)15(41,42)11(33,34)7(27,19(49,50)51)20(52,53)54)1-3-63-65(61,62)64-4-2-6(25,26)10(31,32)14(39,40)18(47,48)16(43,44)12(35,36)8(28,21(55,56)57)22(58,59)60;6-3-1-5-2-4-7/h1-4H2,(H,61,62);5-7H,1-4H2
• InChIKey: KWXNYGDGJKISHD-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 115.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.35
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium?

The IUPAC name of bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium (CID 138394908) is bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium.

What is the SMILES notation for bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium?

The canonical SMILES for bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium is O=P([O-])(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.OCC[NH2+]CCO.

What is the InChIKey of bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium?

The InChIKey is KWXNYGDGJKISHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9F38O4P.C4H11NO2/c23-5(24,9(29,30)13(37,38)17(45,46)15(41,42)11(33,34)7(27,19(49,50)51)20(52,53)54)1-3-63-65(61,62)64-4-2-6(25,26)10(31,32)14(39,40)18(47,48)16(43,44)12(35,36)8(28,21(55,56)57)22(58,59)60;6-3-1-5-2-4-7/h1-4H2,(H,61,62);5-7H,1-4H2.

What are the key properties of bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium?

bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium has a molecular weight of 1195.35 g/mol, XLogP of 10.09, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 138394908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).