[2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)

C16H18F6N2O8 — CID 11016308

IUPAC[2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CC(=O)OCc1ccccc1COC(=O)C[NH3+]
InChIInChI=1S/C12H16N2O4.2C2HF3O2/c13-5-11(15)17-7-9-3-1-2-4-10(9)8-18-12(16)6-14;2*3-2(4,5)1(6)7/h1-4H,5-8,13-14H2;2*(H,6,7)
InChIKeyDNJVZGJTXIFIJK-UHFFFAOYSA-N
MW480.31 g/mol
LogP-3.15
Rot. Bonds6

About [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)

[2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 11016308) has the molecular formula C16H18F6N2O8 and a molecular weight of 480.31 g/mol. Its IUPAC name is [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID11016308
Molecular FormulaC16H18F6N2O8
Molecular Weight480.31 g/mol
Exact Mass480.10
IUPAC Name[2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CC(=O)OCc1ccccc1COC(=O)C[NH3+]
InChIInChI=1S/C12H16N2O4.2C2HF3O2/c13-5-11(15)17-7-9-3-1-2-4-10(9)8-18-12(16)6-14;2*3-2(4,5)1(6)7/h1-4H,5-8,13-14H2;2*(H,6,7)
InChIKeyDNJVZGJTXIFIJK-UHFFFAOYSA-N
XLogP-3.15
TPSA188.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 5-3.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) (CID 11016308) is [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH3+]CC(=O)OCc1ccccc1COC(=O)C[NH3+].
What is the InChIKey of [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is DNJVZGJTXIFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.2C2HF3O2/c13-5-11(15)17-7-9-3-1-2-4-10(9)8-18-12(16)6-14;2*3-2(4,5)1(6)7/h1-4H,5-8,13-14H2;2*(H,6,7).
What are the key properties of [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)?
[2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 480.31 g/mol, XLogP of -3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 11016308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).