2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C58H48BF20N — CID 139740084

About 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740084) has the molecular formula C58H48BF20N and a molecular weight of 1149.80 g/mol. Its IUPAC name is 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740084
• Molecular Formula: C58H48BF20N
• Molecular Weight: 1149.80 g/mol
• Exact Mass: 1149.36
• IUPAC Name: 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCC=Cc1c2ccccc2cc[n+]1Cc1ccccc1.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/C34H48N.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34-33-26-22-21-25-32(33)28-29-35(34)30-31-23-18-17-19-24-31;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/h17-29H,2-16,30H2,1H3;/q+1;-1
• InChIKey: JSAGOSWSDMFAEG-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 3.88 Ų
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.80
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740084) is 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCC=Cc1c2ccccc2cc[n+]1Cc1ccccc1.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 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is JSAGOSWSDMFAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N.C24BF20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34-33-26-22-21-25-32(33)28-29-35(34)30-31-23-18-17-19-24-31;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/h17-29H,2-16,30H2,1H3;/q+1;-1.

What are the key properties of 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1149.80 g/mol, XLogP of 15.91, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-octadec-1-enylisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).