bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate

C20H45F3N3O5P — CID 140602647

IUPACbis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=C(NCCCCCCOP(=O)([O-])[O-])C(F)(F)F
InChIInChI=1S/C8H15F3NO5P.2C6H15N/c9-8(10,11)7(13)12-5-3-1-2-4-6-17-18(14,15)16;2*1-4-7(5-2)6-3/h1-6H2,(H,12,13)(H2,14,15,16);2*4-6H2,1-3H3
InChIKeyXRDBDGXIZDYJSP-UHFFFAOYSA-N
MW495.56 g/mol
LogP-0.07
Rot. Bonds14

About bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate

bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate (PubChem CID 140602647) has the molecular formula C20H45F3N3O5P and a molecular weight of 495.56 g/mol. Its IUPAC name is bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate.

Molecular Properties

Compound Namebis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate
PubChem CID140602647
Molecular FormulaC20H45F3N3O5P
Molecular Weight495.56 g/mol
Exact Mass495.30
IUPAC Namebis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=C(NCCCCCCOP(=O)([O-])[O-])C(F)(F)F
InChIInChI=1S/C8H15F3NO5P.2C6H15N/c9-8(10,11)7(13)12-5-3-1-2-4-6-17-18(14,15)16;2*1-4-7(5-2)6-3/h1-6H2,(H,12,13)(H2,14,15,16);2*4-6H2,1-3H3
InChIKeyXRDBDGXIZDYJSP-UHFFFAOYSA-N
XLogP-0.07
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate?
The IUPAC name of bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate (CID 140602647) is bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate.
What is the SMILES notation for bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate?
The canonical SMILES for bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate is CC[NH+](CC)CC.CC[NH+](CC)CC.O=C(NCCCCCCOP(=O)([O-])[O-])C(F)(F)F.
What is the InChIKey of bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate?
The InChIKey is XRDBDGXIZDYJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3NO5P.2C6H15N/c9-8(10,11)7(13)12-5-3-1-2-4-6-17-18(14,15)16;2*1-4-7(5-2)6-3/h1-6H2,(H,12,13)(H2,14,15,16);2*4-6H2,1-3H3.
What are the key properties of bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate?
bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate has a molecular weight of 495.56 g/mol, XLogP of -0.07, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethylazanium);6-[(2,2,2-trifluoroacetyl)amino]hexyl phosphate is sourced from PubChem (CID 140602647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).