methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride

C20H3Cl2F45NP — CID 173097609

About methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride

methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride (PubChem CID 173097609) has the molecular formula C20H3Cl2F45NP and a molecular weight of 1214.04 g/mol. Its IUPAC name is methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride.

Molecular Properties

• Compound Name: methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride
• PubChem CID: 173097609
• Molecular Formula: C20H3Cl2F45NP
• Molecular Weight: 1214.04 g/mol
• Exact Mass: 1212.87
• IUPAC Name: methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride
• SMILES: C[P+](C(F)(F)F)(C(F)(F)F)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].[Cl-]
• InChI: InChI=1S/C16F36N.C4H3F9P.2ClH/c17-1(18,9(33,34)35)5(25,26)13(45,46)53(14(47,48)6(27,28)2(19,20)10(36,37)38,15(49,50)7(29,30)3(21,22)11(39,40)41)16(51,52)8(31,32)4(23,24)12(42,43)44;1-14(2(5,6)7,3(8,9)10)4(11,12)13;;/h;1H3;2*1H/q2*+1;;/p-2
• InChIKey: KQSDSIFXVCQVBK-UHFFFAOYSA-L
• XLogP: 9.71
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.04
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride?

The IUPAC name of methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride (CID 173097609) is methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride.

What is the SMILES notation for methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride?

The canonical SMILES for methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride is C[P+](C(F)(F)F)(C(F)(F)F)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)[N+](C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].[Cl-].

What is the InChIKey of methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride?

The InChIKey is KQSDSIFXVCQVBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C16F36N.C4H3F9P.2ClH/c17-1(18,9(33,34)35)5(25,26)13(45,46)53(14(47,48)6(27,28)2(19,20)10(36,37)38,15(49,50)7(29,30)3(21,22)11(39,40)41)16(51,52)8(31,32)4(23,24)12(42,43)44;1-14(2(5,6)7,3(8,9)10)4(11,12)13;;/h;1H3;2*1H/q2*+1;;/p-2.

What are the key properties of methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride?

methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride has a molecular weight of 1214.04 g/mol, XLogP of 9.71, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-tris(trifluoromethyl)phosphanium;tetrakis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azanium;dichloride is sourced from PubChem (CID 173097609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).