2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate

C15H15F15N2O3 — CID 138394404

IUPAC2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)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/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35)
InChIKeyFTAFFTSOJBRORR-UHFFFAOYSA-N
MW556.27 g/mol
LogP2.69
Rot. Bonds12

About 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate

2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate (PubChem CID 138394404) has the molecular formula C15H15F15N2O3 and a molecular weight of 556.27 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate
PubChem CID138394404
Molecular FormulaC15H15F15N2O3
Molecular Weight556.27 g/mol
Exact Mass556.08
IUPAC Name2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)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/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35)
InChIKeyFTAFFTSOJBRORR-UHFFFAOYSA-N
XLogP2.69
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lauramidopropylbetaine
CID 20280
Pendecamaine
CID 72096
Stearamidopropyl Betaine
CID 80317
Myristamidopropyl Betaine
CID 3034644
N-dimethyl ammonio propyl-perfluorooctane amide
CID 15579283
Behenamidopropyl Betaine
CID 21753393
Capramidopropyl betaine
CID 173217
(Carboxymethyl)dimethyl-3-((1-oxooctyl)amino)propylammonium hydroxide
CID 173219
3-(Pentadecafluorooctanoylamino)propyltrimethylaminium
CID 15579285
N-[3-(Methylamino)propyl]perfluorooctanamide
CID 53722673
N-(Perfluorooctanoyl)glycine
CID 54022570
Perfluorodecane amido amine
CID 14496532

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate (CID 138394404) is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate is C[N+](C)(CCCNC(=O)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-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate?
The InChIKey is FTAFFTSOJBRORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F15N2O3/c1-32(2,6-7(33)34)5-3-4-31-8(35)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3-6H2,1-2H3,(H-,31,33,34,35).
What are the key properties of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate?
2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate has a molecular weight of 556.27 g/mol, XLogP of 2.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 138394404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).