2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate

C17H33FN2O3 — CID 177439210

IUPAC2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate
SMILESCCCCC(F)CCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C17H33FN2O3/c1-4-5-9-15(18)10-6-7-11-16(21)19-12-8-13-20(2,3)14-17(22)23/h15H,4-14H2,1-3H3,(H-,19,21,22,23)
InChIKeyPDOZGYBQWPDYDJ-UHFFFAOYSA-N
MW332.46 g/mol
LogP1.41
Rot. Bonds14

About 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate

2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 177439210) has the molecular formula C17H33FN2O3 and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate
PubChem CID177439210
Molecular FormulaC17H33FN2O3
Molecular Weight332.46 g/mol
Exact Mass332.25
IUPAC Name2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate
SMILESCCCCC(F)CCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C17H33FN2O3/c1-4-5-9-15(18)10-6-7-11-16(21)19-12-8-13-20(2,3)14-17(22)23/h15H,4-14H2,1-3H3,(H-,19,21,22,23)
InChIKeyPDOZGYBQWPDYDJ-UHFFFAOYSA-N
XLogP1.41
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate
CID 91094979
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028
2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
CID 139608124

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate (CID 177439210) is 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate is CCCCC(F)CCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is PDOZGYBQWPDYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FN2O3/c1-4-5-9-15(18)10-6-7-11-16(21)19-12-8-13-20(2,3)14-17(22)23/h15H,4-14H2,1-3H3,(H-,19,21,22,23).
What are the key properties of 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 332.46 g/mol, XLogP of 1.41, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 177439210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).