methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C49H54BF20N — CID 177344479

IUPACmethyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.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
InChIInChI=1S/C25H54N.C24BF20/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;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/h5-25H2,1-4H3;/q+1;-1
InChIKeyJYABGANIRJBHTD-UHFFFAOYSA-N
MW1047.75 g/mol
LogP14.36
Rot. Bonds25

About methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 177344479) has the molecular formula C49H54BF20N and a molecular weight of 1047.75 g/mol. Its IUPAC name is methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID177344479
Molecular FormulaC49H54BF20N
Molecular Weight1047.75 g/mol
Exact Mass1047.40
IUPAC Namemethyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.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
InChIInChI=1S/C25H54N.C24BF20/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;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/h5-25H2,1-4H3;/q+1;-1
InChIKeyJYABGANIRJBHTD-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.75
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trimethyl(octyl)azanium
CID 177344477
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylphosphanium
CID 134716571
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
ethylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 87610045
methyl(trioctyl)azanium;hydrochloride
CID 174428259

Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 177344479) is methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.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 methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is JYABGANIRJBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N.C24BF20/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;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/h5-25H2,1-4H3;/q+1;-1.
What are the key properties of methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1047.75 g/mol, XLogP of 14.36, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 177344479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).