2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate

C16H14F19NO2 — CID 138394381

IUPAC2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate
SMILESC[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C16H14F19NO2/c1-36(2,6-7(37)38)5-3-4-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h3-6H2,1-2H3
InChIKeyRFIXIVBTEIYSPF-UHFFFAOYSA-N
MW613.25 g/mol
LogP5.24
Rot. Bonds13

About 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate

2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate (PubChem CID 138394381) has the molecular formula C16H14F19NO2 and a molecular weight of 613.25 g/mol. Its IUPAC name is 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate
PubChem CID138394381
Molecular FormulaC16H14F19NO2
Molecular Weight613.25 g/mol
Exact Mass613.07
IUPAC Name2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate
SMILESC[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C16H14F19NO2/c1-36(2,6-7(37)38)5-3-4-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h3-6H2,1-2H3
InChIKeyRFIXIVBTEIYSPF-UHFFFAOYSA-N
XLogP5.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.25
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate?
The IUPAC name of 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate (CID 138394381) is 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate is C[N+](C)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate?
The InChIKey is RFIXIVBTEIYSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F19NO2/c1-36(2,6-7(37)38)5-3-4-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h3-6H2,1-2H3.
What are the key properties of 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate?
2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate has a molecular weight of 613.25 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl)azaniumyl]acetate is sourced from PubChem (CID 138394381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).