octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C60H50BF20NO3 — CID 139742998

About octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742998) has the molecular formula C60H50BF20NO3 and a molecular weight of 1223.84 g/mol. Its IUPAC name is octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139742998
• Molecular Formula: C60H50BF20NO3
• Molecular Weight: 1223.84 g/mol
• Exact Mass: 1223.36
• IUPAC Name: octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C36H50NO3.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-40-36(39)33-26-24-32(25-27-33)35(38)30-37-28-20-22-31-21-17-18-23-34(31)37;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h17-18,20-28H,2-16,19,29-30H2,1H3;/q+1;-1
• InChIKey: FMYNMQFSKBUFCR-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.84
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742998) is octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)C[n+]2cccc3ccccc32)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

What is the InChIKey of octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is FMYNMQFSKBUFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50NO3.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-40-36(39)33-26-24-32(25-27-33)35(38)30-37-28-20-22-31-21-17-18-23-34(31)37;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h17-18,20-28H,2-16,19,29-30H2,1H3;/q+1;-1.

What are the key properties of octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1223.84 g/mol, XLogP of 15.27, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 4-(2-quinolin-1-ium-1-ylacetyl)benzoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).