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

C14H15F13N2O3 — CID 138394438

IUPAC2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)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)F)CC(=O)[O-]
InChIInChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)
InChIKeyZLXHLIZSFKQSIT-UHFFFAOYSA-N
MW506.26 g/mol
LogP2.06
Rot. Bonds11

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

2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate (PubChem CID 138394438) has the molecular formula C14H15F13N2O3 and a molecular weight of 506.26 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate
PubChem CID138394438
Molecular FormulaC14H15F13N2O3
Molecular Weight506.26 g/mol
Exact Mass506.09
IUPAC Name2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)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)F)CC(=O)[O-]
InChIInChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)
InChIKeyZLXHLIZSFKQSIT-UHFFFAOYSA-N
XLogP2.06
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.26
LogP ≤ 52.06
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
N-(Perfluorooctanoyl)glycine
CID 54022570
Perfluorodecane amido amine
CID 14496532
(2-Carboxyethyl)dimethyl[3-(perfluorooctanamido)propyl]ammonium
CID 15936178
N-[3-(dimethylamino)propyl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
CID 4166702

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate (CID 138394438) is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)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)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate?
The InChIKey is ZLXHLIZSFKQSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32).
What are the key properties of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate?
2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate has a molecular weight of 506.26 g/mol, XLogP of 2.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 138394438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).