2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate

C18H15F21N2O3 — CID 138394442

IUPAC2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]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)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C18H15F21N2O3/c1-41(2,6-7(42)43)5-3-4-40-8(44)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3-6H2,1-2H3,(H-,40,42,43,44)
InChIKeyLKAALQCVMWYDMN-UHFFFAOYSA-N
MW706.29 g/mol
LogP4.60
Rot. Bonds15

About 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate

2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 138394442) has the molecular formula C18H15F21N2O3 and a molecular weight of 706.29 g/mol. Its IUPAC name is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate
PubChem CID138394442
Molecular FormulaC18H15F21N2O3
Molecular Weight706.29 g/mol
Exact Mass706.07
IUPAC Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]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)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C18H15F21N2O3/c1-41(2,6-7(42)43)5-3-4-40-8(44)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3-6H2,1-2H3,(H-,40,42,43,44)
InChIKeyLKAALQCVMWYDMN-UHFFFAOYSA-N
XLogP4.60
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.29
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate (CID 138394442) is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]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)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is LKAALQCVMWYDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F21N2O3/c1-41(2,6-7(42)43)5-3-4-40-8(44)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3-6H2,1-2H3,(H-,40,42,43,44).
What are the key properties of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 706.29 g/mol, XLogP of 4.60, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 138394442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).