2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate

C16H13F20NO2 — CID 138394379

IUPAC2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(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)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C16H13F20NO2/c1-37(2,5-7(38)39)4-3-6(17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)36/h6H,3-5H2,1-2H3
InChIKeyYKRJQSGAXINGGE-UHFFFAOYSA-N
MW631.24 g/mol
LogP5.19
Rot. Bonds13

About 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate

2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate (PubChem CID 138394379) has the molecular formula C16H13F20NO2 and a molecular weight of 631.24 g/mol. Its IUPAC name is 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate
PubChem CID138394379
Molecular FormulaC16H13F20NO2
Molecular Weight631.24 g/mol
Exact Mass631.06
IUPAC Name2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCC(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)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C16H13F20NO2/c1-37(2,5-7(38)39)4-3-6(17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)36/h6H,3-5H2,1-2H3
InChIKeyYKRJQSGAXINGGE-UHFFFAOYSA-N
XLogP5.19
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.24
LogP ≤ 55.19
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-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate (CID 138394379) is 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate is C[N+](C)(CCC(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)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate?
The InChIKey is YKRJQSGAXINGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F20NO2/c1-37(2,5-7(38)39)4-3-6(17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)36/h6H,3-5H2,1-2H3.
What are the key properties of 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate?
2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate has a molecular weight of 631.24 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-icosafluorododecyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 138394379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).