2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium

C12H19F5NO4+ — CID 158235629

IUPAC2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium
SMILESC[N+](C)(CCOC(=O)CCC(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H18F5NO4/c1-18(2,6-4-9(19)20)7-8-22-10(21)3-5-11(13,14)12(15,16)17/h3-8H2,1-2H3/p+1
InChIKeyNKKWJFINZMVXFC-UHFFFAOYSA-O
MW336.28 g/mol
LogP2.06
Rot. Bonds9

About 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium

2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium (PubChem CID 158235629) has the molecular formula C12H19F5NO4+ and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium
PubChem CID158235629
Molecular FormulaC12H19F5NO4+
Molecular Weight336.28 g/mol
Exact Mass336.12
IUPAC Name2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium
SMILESC[N+](C)(CCOC(=O)CCC(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H18F5NO4/c1-18(2,6-4-9(19)20)7-8-22-10(21)3-5-11(13,14)12(15,16)17/h3-8H2,1-2H3/p+1
InChIKeyNKKWJFINZMVXFC-UHFFFAOYSA-O
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 59013005
2-(Dibutylamino)ethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 59383800
2-Carboxyethyl-dimethyl-[2-(4,4,5,5-tetrafluorohexanoyloxy)ethyl]azanium
CID 161957927
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 61490822
3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 61490868
3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
CID 62826374
3-[Ethyl(1-methoxypropan-2-yl)amino]-4,4,4-trifluorobutanoic acid
CID 63068818
4,4,4-Trifluoro-3-[1-methoxypropan-2-yl(methyl)amino]butanoic acid
CID 63069019
3-[Bis(2-methoxyethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63073159
4,4,4-Trifluoro-3-[2-methoxyethyl(3-methoxypropyl)amino]butanoic acid
CID 63073656
3-[Ethyl(2-methoxyethyl)amino]-4,4,4-trifluorobutanoic acid
CID 63073832
4,4,4-Trifluoro-3-[2-methoxyethyl(pentan-3-yl)amino]butanoic acid
CID 63075074

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium (CID 158235629) is 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium is C[N+](C)(CCOC(=O)CCC(F)(F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium?
The InChIKey is NKKWJFINZMVXFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18F5NO4/c1-18(2,6-4-9(19)20)7-8-22-10(21)3-5-11(13,14)12(15,16)17/h3-8H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium?
2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium has a molecular weight of 336.28 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium is sourced from PubChem (CID 158235629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).