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

C16H15F17N2O3 — CID 138394440

IUPAC2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)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)F)CC(=O)[O-]
InChIInChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)
InChIKeyBVWINCKFYGZCTM-UHFFFAOYSA-N
MW606.27 g/mol
LogP3.33
Rot. Bonds13

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

2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 138394440) has the molecular formula C16H15F17N2O3 and a molecular weight of 606.27 g/mol. Its IUPAC name is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate
PubChem CID138394440
Molecular FormulaC16H15F17N2O3
Molecular Weight606.27 g/mol
Exact Mass606.08
IUPAC Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)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)F)CC(=O)[O-]
InChIInChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)
InChIKeyBVWINCKFYGZCTM-UHFFFAOYSA-N
XLogP3.33
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.27
LogP ≤ 53.33
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'}

Analyze 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate (CID 138394440) is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)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)F)CC(=O)[O-].
What is the InChIKey of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is BVWINCKFYGZCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38).
What are the key properties of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 606.27 g/mol, XLogP of 3.33, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 138394440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).