sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate

C12H5F17NNaO3 — CID 138394920

IUPACsodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate
SMILESCN(CC(=O)[O-])C(=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.[Na+]
InChIInChI=1S/C12H6F17NO3.Na/c1-30(2-3(31)32)4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;/h2H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyKGVPINIFWHGDKX-UHFFFAOYSA-M
MW557.13 g/mol
LogP0.21
Rot. Bonds9

About sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate

sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate (PubChem CID 138394920) has the molecular formula C12H5F17NNaO3 and a molecular weight of 557.13 g/mol. Its IUPAC name is sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate
PubChem CID138394920
Molecular FormulaC12H5F17NNaO3
Molecular Weight557.13 g/mol
Exact Mass556.99
IUPAC Namesodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate
SMILESCN(CC(=O)[O-])C(=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.[Na+]
InChIInChI=1S/C12H6F17NO3.Na/c1-30(2-3(31)32)4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;/h2H2,1H3,(H,31,32);/q;+1/p-1
InChIKeyKGVPINIFWHGDKX-UHFFFAOYSA-M
XLogP0.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.13
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium Lauroyl Sarcosinate
CID 23668817
(Dimethyl(3-((perfluorooctanoyl)amino)propyl)ammonio)acetate
CID 138394404
n-ethyl-n-(perfluoro-1-oxoheptyl)-glycine sodium salt
CID 138396252
2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoyl(methyl)amino]acetic acid
CID 138394921
2-[Ethyl(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)amino]acetic acid
CID 138396253
Sarcosine, N-(pentadecafluorooctanoyl)-, propyl ester
CID 91745344
Sarcosine, N-(pentadecafluorooctanoyl)-, ethyl ester
CID 91745358
Glycine, N-ethyl-n-pentadecafluorooctanoyl-, ethyl ester
CID 91745513
Sodium 3-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]propanoate
CID 23686495
Sodium caproyl sarcosinate
CID 44630262
2-[Methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetic acid
CID 53919087
Sodium capryloyl sarcosinate
CID 71587219

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate?
The IUPAC name of sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate (CID 138394920) is sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate.
What is the SMILES notation for sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate?
The canonical SMILES for sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate is CN(CC(=O)[O-])C(=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.[Na+].
What is the InChIKey of sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate?
The InChIKey is KGVPINIFWHGDKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F17NO3.Na/c1-30(2-3(31)32)4(33)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;/h2H2,1H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate?
sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate has a molecular weight of 557.13 g/mol, XLogP of 0.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl(methyl)amino]acetate is sourced from PubChem (CID 138394920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).