bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine

C14H27FN5O3P — CID 178182737

IUPACbis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CN(CF)P(=O)([O-])[O-]
InChIInChI=1S/2C6H11N2.C2H7FNO3P/c2*1-3-8-5-4-7(2)6-8;1-4(2-3)8(5,6)7/h2*4-6H,3H2,1-2H3;2H2,1H3,(H2,5,6,7)/q2*+1;/p-2
InChIKeyICOFSMITCJMHCT-UHFFFAOYSA-L
MW363.37 g/mol
LogP-0.66
Rot. Bonds4

About bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine

bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine (PubChem CID 178182737) has the molecular formula C14H27FN5O3P and a molecular weight of 363.37 g/mol. Its IUPAC name is bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine.

Molecular Properties

Compound Namebis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine
PubChem CID178182737
Molecular FormulaC14H27FN5O3P
Molecular Weight363.37 g/mol
Exact Mass363.18
IUPAC Namebis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CN(CF)P(=O)([O-])[O-]
InChIInChI=1S/2C6H11N2.C2H7FNO3P/c2*1-3-8-5-4-7(2)6-8;1-4(2-3)8(5,6)7/h2*4-6H,3H2,1-2H3;2H2,1H3,(H2,5,6,7)/q2*+1;/p-2
InChIKeyICOFSMITCJMHCT-UHFFFAOYSA-L
XLogP-0.66
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-methylimidazol-3-ium;fluorophosphonic acid
CID 173195338
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
magnesium 1-fluoro-N-methyl-N-phosphonatomethanamine
CID 178182641
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
dioxido-oxo-pentyl-λ5-phosphane;bis(1-ethyl-3-methylimidazol-3-ium)
CID 153326203
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
1-ethyl-3-methylimidazol-3-ium;ethyl methyl phosphate
CID 175197443
CID 87529717
CID 87529717
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
ethenyl(trifluoro)boranuide;1-ethyl-3-methylimidazol-3-ium
CID 87754387
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine?
The IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine (CID 178182737) is bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine.
What is the SMILES notation for bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine?
The canonical SMILES for bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine is CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.CN(CF)P(=O)([O-])[O-].
What is the InChIKey of bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine?
The InChIKey is ICOFSMITCJMHCT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H11N2.C2H7FNO3P/c2*1-3-8-5-4-7(2)6-8;1-4(2-3)8(5,6)7/h2*4-6H,3H2,1-2H3;2H2,1H3,(H2,5,6,7)/q2*+1;/p-2.
What are the key properties of bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine?
bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine has a molecular weight of 363.37 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylimidazol-3-ium);1-fluoro-N-methyl-N-phosphonatomethanamine is sourced from PubChem (CID 178182737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).