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 hydroxide

C20H25F19N2O4 — CID 3018414

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 hydroxide
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.[OH-]
InChIInChI=1S/C20H23F19N2O3.H2O/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;1H2
InChIKeyPYARMOUCKHFGKQ-UHFFFAOYSA-N
MW718.39 g/mol
LogP5.74
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 hydroxide

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 hydroxide (PubChem CID 3018414) has the molecular formula C20H25F19N2O4 and a molecular weight of 718.39 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 hydroxide.

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 hydroxide
PubChem CID3018414
Molecular FormulaC20H25F19N2O4
Molecular Weight718.39 g/mol
Exact Mass718.15
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 hydroxide
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.[OH-]
InChIInChI=1S/C20H23F19N2O3.H2O/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;1H2
InChIKeyPYARMOUCKHFGKQ-UHFFFAOYSA-N
XLogP5.74
TPSA99.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.39
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 hydroxide?
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 hydroxide (CID 3018414) 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 hydroxide.
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 hydroxide?
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 hydroxide 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.[OH-].
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 hydroxide?
The InChIKey is PYARMOUCKHFGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F19N2O3.H2O/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;1H2.
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 hydroxide?
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 hydroxide has a molecular weight of 718.39 g/mol, XLogP of 5.74, 17 rotatable bonds, 3 hydrogen bond donors, and 4 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 hydroxide is sourced from PubChem (CID 3018414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).