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

C19H18F19N2O4+ — CID 23382964

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]propanoic acid
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/p+1
InChIKeyFHUIEAZXMMJRMO-UHFFFAOYSA-O
MW699.32 g/mol
LogP4.76
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]propanoic acid

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 (PubChem CID 23382964) has the molecular formula C19H18F19N2O4+ and a molecular weight of 699.32 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]propanoic acid.

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]propanoic acid
PubChem CID23382964
Molecular FormulaC19H18F19N2O4+
Molecular Weight699.32 g/mol
Exact Mass699.10
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]propanoic acid
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/p+1
InChIKeyFHUIEAZXMMJRMO-UHFFFAOYSA-O
XLogP4.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.32
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 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?
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]propanoic acid (CID 23382964) 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]propanoic acid.
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]propanoic acid?
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]propanoic acid 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]propanoic acid?
The InChIKey is FHUIEAZXMMJRMO-UHFFFAOYSA-O. 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/p+1.
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]propanoic acid?
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 has a molecular weight of 699.32 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 3 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]propanoic acid is sourced from PubChem (CID 23382964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).