3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate

C19H17F19N2O4 — CID 23382963

IUPAC3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate
SMILESO=C([O-])CC[N+]1(CCO)CCN(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)C(F)(F)F)CC1
InChIInChI=1S/C19H17F19N2O4/c20-11(21,10(44)39-2-5-40(6-3-39,7-8-41)4-1-9(42)43)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h41H,1-8H2
InChIKeyFHUIEAZXMMJRMO-UHFFFAOYSA-N
MW698.32 g/mol
LogP3.42
Rot. Bonds13

About 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate

3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate (PubChem CID 23382963) has the molecular formula C19H17F19N2O4 and a molecular weight of 698.32 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate
PubChem CID23382963
Molecular FormulaC19H17F19N2O4
Molecular Weight698.32 g/mol
Exact Mass698.09
IUPAC Name3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate
SMILESO=C([O-])CC[N+]1(CCO)CCN(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)C(F)(F)F)CC1
InChIInChI=1S/C19H17F19N2O4/c20-11(21,10(44)39-2-5-40(6-3-39,7-8-41)4-1-9(42)43)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h41H,1-8H2
InChIKeyFHUIEAZXMMJRMO-UHFFFAOYSA-N
XLogP3.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(Carboxylatomethyl)-1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-1-oxodecyl)piperazinium
CID 3018103
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one;hydrochloride
CID 138396375
2-[1-(2-Hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]acetic acid
CID 3018104
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-[4-(2-hydroxyethyl)piperazin-1-yl]heptan-1-one
CID 138396376
3-[1-(2-Hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoic acid
CID 23382964
Difluoromethane;3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate;3-methylbutanoate
CID 91536199
1a(Carboxylatomethyl)a1a(2ahydroxyethyl)a4a[3a(perfluorodecanamido)propyl]piperazina1aium
CID 165364337
2-[1-(2-Hydroxyethyl)-4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]piperazin-1-ium-1-yl]acetic acid
CID 165364338
1-(2-Hydroxyethyl)-1-methyl-4-(perfluoro-1-oxoheptyl)piperazinium chloride
CID 165364409
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one
CID 165364410

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate?
The IUPAC name of 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate (CID 23382963) is 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate?
The canonical SMILES for 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate is O=C([O-])CC[N+]1(CCO)CCN(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)C(F)(F)F)CC1.
What is the InChIKey of 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate?
The InChIKey is FHUIEAZXMMJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F19N2O4/c20-11(21,10(44)39-2-5-40(6-3-39,7-8-41)4-1-9(42)43)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h41H,1-8H2.
What are the key properties of 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate?
3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate has a molecular weight of 698.32 g/mol, XLogP of 3.42, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyl)piperazin-1-ium-1-yl]propanoate is sourced from PubChem (CID 23382963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).