fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium

C42F80N+ — CID 172805316

About fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium

fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium (PubChem CID 172805316) has the molecular formula C42F80N+ and a molecular weight of 2038.31 g/mol. Its IUPAC name is fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium.

Molecular Properties

• Compound Name: fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium
• PubChem CID: 172805316
• Molecular Formula: C42F80N+
• Molecular Weight: 2038.31 g/mol
• Exact Mass: 2037.87
• IUPAC Name: fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium
• SMILES: Fc1c(F)c(F)c([N+](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)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)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)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)F)c(F)c1F
• InChI: InChI=1S/C42F80N/c43-1-2(44)4(46)6(5(47)3(1)45)123(122,41(118,119)37(108,109)33(100,101)29(92,93)25(84,85)21(76,77)17(68,69)13(60,61)9(52,53)7(48,49)11(56,57)15(64,65)19(72,73)23(80,81)27(88,89)31(96,97)35(104,105)39(112,113)114)42(120,121)38(110,111)34(102,103)30(94,95)26(86,87)22(78,79)18(70,71)14(62,63)10(54,55)8(50,51)12(58,59)16(66,67)20(74,75)24(82,83)28(90,91)32(98,99)36(106,107)40(115,116)117/q+1
• InChIKey: RKSXLSGNTTTXFS-UHFFFAOYSA-N
• XLogP: 26.21
• TPSA: 0.00 Ų
• Rotatable Bonds: 35
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2038.31
LogP ≤ 5	26.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium?

The IUPAC name of fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium (CID 172805316) is fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium.

What is the SMILES notation for fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium?

The canonical SMILES for fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium is Fc1c(F)c(F)c([N+](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)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)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)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)F)c(F)c1F.

What is the InChIKey of fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium?

The InChIKey is RKSXLSGNTTTXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42F80N/c43-1-2(44)4(46)6(5(47)3(1)45)123(122,41(118,119)37(108,109)33(100,101)29(92,93)25(84,85)21(76,77)17(68,69)13(60,61)9(52,53)7(48,49)11(56,57)15(64,65)19(72,73)23(80,81)27(88,89)31(96,97)35(104,105)39(112,113)114)42(120,121)38(110,111)34(102,103)30(94,95)26(86,87)22(78,79)18(70,71)14(62,63)10(54,55)8(50,51)12(58,59)16(66,67)20(74,75)24(82,83)28(90,91)32(98,99)36(106,107)40(115,116)117/q+1.

What are the key properties of fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium?

fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium has a molecular weight of 2038.31 g/mol, XLogP of 26.21, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)-(2,3,4,5,6-pentafluorophenyl)azanium is sourced from PubChem (CID 172805316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).