6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate

C26H30BrF3NO2P — CID 156874555

IUPAC6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29BrNP.C2HF3O2/c25-27(21-13-2-1-12-20-26,22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;3-2(4,5)1(6)7/h3-11,14-19H,1-2,12-13,20-21,26H2;(H,6,7)
InChIKeyYNPXMCPHNDEIOL-UHFFFAOYSA-N
MW556.40 g/mol
LogP3.93
Rot. Bonds9

About 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate

6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate (PubChem CID 156874555) has the molecular formula C26H30BrF3NO2P and a molecular weight of 556.40 g/mol. Its IUPAC name is 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate
PubChem CID156874555
Molecular FormulaC26H30BrF3NO2P
Molecular Weight556.40 g/mol
Exact Mass555.11
IUPAC Name6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29BrNP.C2HF3O2/c25-27(21-13-2-1-12-20-26,22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;3-2(4,5)1(6)7/h3-11,14-19H,1-2,12-13,20-21,26H2;(H,6,7)
InChIKeyYNPXMCPHNDEIOL-UHFFFAOYSA-N
XLogP3.93
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

(6-ammoniohexyl)triphenylphosphonium bromide TFA
CID 86685028
6-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]hexylcarbamic acid
CID 142458590
[6-Aminohexyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate;6-[bromo(triphenyl)-lambda5-phosphanyl]hexan-1-amine
CID 172230469
6-Aminohexyl(triphenyl)phosphanium;2,2,2-trifluoroacetate;hydrobromide
CID 173973329
Triphenylphosphonioglycinate
CID 13429025
alpha-Triphenylphosphonioglycinate
CID 129837734
3-(Dimethylamino)propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 171931627
[6-Aminohexyl(triphenyl)-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 172230470
(2R)-2-amino-3-triphenylphosphaniumylpropanoate
CID 10247217
Cyclohexanamine;2-diphenylphosphanylacetic acid
CID 17389376
(Cyclohexylamino)-(2-methoxy-2-oxoethyl)-diphenylphosphanium
CID 101141188
[Amino(carboxy)methyl]-triphenylphosphanium
CID 129837735

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate (CID 156874555) is 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate?
The InChIKey is YNPXMCPHNDEIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrNP.C2HF3O2/c25-27(21-13-2-1-12-20-26,22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;3-2(4,5)1(6)7/h3-11,14-19H,1-2,12-13,20-21,26H2;(H,6,7).
What are the key properties of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate?
6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate has a molecular weight of 556.40 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(triphenyl)-λ5-phosphanyl]hexylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 156874555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).