2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium

C20H24F19N2O3+ — CID 3018415

IUPAC2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C20H23F19N2O3/c1-41(2,7-4-11(43)44)6-3-5-40-9-10(42)8-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h10,40,42H,3-9H2,1-2H3/p+1
InChIKeyPBKXSFWADDDQNY-UHFFFAOYSA-O
MW701.38 g/mol
LogP5.91
Rot. Bonds17

About 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium

2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium (PubChem CID 3018415) has the molecular formula C20H24F19N2O3+ and a molecular weight of 701.38 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium
PubChem CID3018415
Molecular FormulaC20H24F19N2O3+
Molecular Weight701.38 g/mol
Exact Mass701.15
IUPAC Name2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C20H23F19N2O3/c1-41(2,7-4-11(43)44)6-3-5-40-9-10(42)8-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h10,40,42H,3-9H2,1-2H3/p+1
InChIKeyPBKXSFWADDDQNY-UHFFFAOYSA-O
XLogP5.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.38
LogP ≤ 55.91
H-Bond Donors ≤ 53
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-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium (CID 3018415) is 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium is C[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium?
The InChIKey is PBKXSFWADDDQNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23F19N2O3/c1-41(2,7-4-11(43)44)6-3-5-40-9-10(42)8-12(21,22)14(24,25)16(28,29)18(32,33)17(30,31)15(26,27)13(23,19(34,35)36)20(37,38)39/h10,40,42H,3-9H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium?
2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium has a molecular weight of 701.38 g/mol, XLogP of 5.91, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 3018415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).