bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane

C72H140BF5N2O2 — CID 141074915

IUPACbis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCC.[O-]B([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C33H69N.C6BF5O2/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h2*4-33H2,1-3H3;/q;;-2/p+2
InChIKeyASRMUWRIYLGIPM-UHFFFAOYSA-P
MW1171.73 g/mol
LogP19.73
Rot. Bonds61

About bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane

bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 141074915) has the molecular formula C72H140BF5N2O2 and a molecular weight of 1171.73 g/mol. Its IUPAC name is bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Namebis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID141074915
Molecular FormulaC72H140BF5N2O2
Molecular Weight1171.73 g/mol
Exact Mass1171.09
IUPAC Namebis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCC.[O-]B([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C33H69N.C6BF5O2/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h2*4-33H2,1-3H3;/q;;-2/p+2
InChIKeyASRMUWRIYLGIPM-UHFFFAOYSA-P
XLogP19.73
TPSA55.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds61
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.73
LogP ≤ 519.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23295666
docosyl-methyl-tetradecylazanium chloride
CID 141288943
methyl-octyl-pentylazanium bromide
CID 139956021
methyl-di(undecyl)azanium iodide
CID 139956406
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl(dioctadecyl)azanium chlorite
CID 87492098
diazanium;dioxido-(2,3,4,5,6-pentafluorophenyl)borane
CID 141014578
didecyl(methyl)azanium acetate
CID 122696251
ethyl-hexacosyl-methylazanium chloride
CID 87596133
dodecyl-ethyl-methylazanium bromide
CID 87851424
2-hydroxyethyl-methyl-tetradecylazanium bromide
CID 134159623
2-chloroethyl-methyl-octadecylazanium chloride
CID 86722748

Frequently Asked Questions

What is the IUPAC name of bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane (CID 141074915) is bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane is CCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC[NH+](C)CCCCCCCCCCCCCCCC.[O-]B([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is ASRMUWRIYLGIPM-UHFFFAOYSA-P. The full InChI is InChI=1S/2C33H69N.C6BF5O2/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(3)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h2*4-33H2,1-3H3;/q;;-2/p+2.
What are the key properties of bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane?
bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 1171.73 g/mol, XLogP of 19.73, 61 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 141074915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).