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

C17H18F17N2O3+ — CID 138396257

IUPAC2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium
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)CCC(=O)O
InChIInChI=1S/C17H17F17N2O3/c1-36(2,7-4-8(37)38)6-3-5-35-9(39)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H-,35,37,38,39)/p+1
InChIKeyZGBMFNJIPSRTBS-UHFFFAOYSA-O
MW621.31 g/mol
LogP5.05
Rot. Bonds14

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

2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium (PubChem CID 138396257) has the molecular formula C17H18F17N2O3+ and a molecular weight of 621.31 g/mol. Its IUPAC name is 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium
PubChem CID138396257
Molecular FormulaC17H18F17N2O3+
Molecular Weight621.31 g/mol
Exact Mass621.10
IUPAC Name2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium
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)CCC(=O)O
InChIInChI=1S/C17H17F17N2O3/c1-36(2,7-4-8(37)38)6-3-5-35-9(39)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H-,35,37,38,39)/p+1
InChIKeyZGBMFNJIPSRTBS-UHFFFAOYSA-O
XLogP5.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.31
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium (CID 138396257) is 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium 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)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
The InChIKey is ZGBMFNJIPSRTBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17F17N2O3/c1-36(2,7-4-8(37)38)6-3-5-35-9(39)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H-,35,37,38,39)/p+1.
What are the key properties of 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium has a molecular weight of 621.31 g/mol, XLogP of 5.05, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium is sourced from PubChem (CID 138396257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).