hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide

C45H86BF4N — CID 22638147

IUPAChexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide
SMILESCCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCCCCC[NH+](C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C32H68B.C13H17F4N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-3-4-5-6-7-18(2)10-8-9(14)11(15)13(17)12(10)16/h5-32H2,1-4H3;8H,3-7H2,1-2H3/q-1;/p+1
InChIKeyHPBIVIGHNLLCSF-UHFFFAOYSA-O
MW727.99 g/mol
LogP15.85
Rot. Bonds34

About hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide

hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide (PubChem CID 22638147) has the molecular formula C45H86BF4N and a molecular weight of 727.99 g/mol. Its IUPAC name is hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide.

Molecular Properties

Compound Namehexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide
PubChem CID22638147
Molecular FormulaC45H86BF4N
Molecular Weight727.99 g/mol
Exact Mass727.68
IUPAC Namehexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide
SMILESCCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCCCCC[NH+](C)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C32H68B.C13H17F4N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-3-4-5-6-7-18(2)10-8-9(14)11(15)13(17)12(10)16/h5-32H2,1-4H3;8H,3-7H2,1-2H3/q-1;/p+1
InChIKeyHPBIVIGHNLLCSF-UHFFFAOYSA-O
XLogP15.85
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.99
LogP ≤ 515.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

butyl-methyl-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrapentylboranuide
CID 22637978
di(docosyl)-methylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 23295666
1-(2,3,4,5,6-pentafluorophenyl)piperidin-1-ium;tetraoctylboranuide
CID 18388719
dioctadecyl-(2,4,6-trifluorophenyl)azanium
CID 22257497
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
bis(dihexadecyl(methyl)azanium);dioxido-(2,3,4,5,6-pentafluorophenyl)borane
CID 141074915
2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide
CID 22638079
tris(3,5-difluorophenyl)-hexylboranuide
CID 18518851
decyl-(2-methylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 158609102
butyl-nonyl-(2,3,4,5-tetrafluorophenyl)phosphanium;tetrakis(2-methylpentyl)boranuide
CID 22637807
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
methyl-octadecyl-(4-undecylphenyl)azanium
CID 153446503

Frequently Asked Questions

What is the IUPAC name of hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide?
The IUPAC name of hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide (CID 22638147) is hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide.
What is the SMILES notation for hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide?
The canonical SMILES for hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide is CCCCCCCC[B-](CCCCCCCC)(CCCCCCCC)CCCCCCCC.CCCCCC[NH+](C)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide?
The InChIKey is HPBIVIGHNLLCSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H68B.C13H17F4N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-3-4-5-6-7-18(2)10-8-9(14)11(15)13(17)12(10)16/h5-32H2,1-4H3;8H,3-7H2,1-2H3/q-1;/p+1.
What are the key properties of hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide?
hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide has a molecular weight of 727.99 g/mol, XLogP of 15.85, 34 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-methyl-(2,3,4,5-tetrafluorophenyl)azanium;tetraoctylboranuide is sourced from PubChem (CID 22638147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).