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

C18H16F19N2O4+ — CID 3018104

IUPAC2-[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
SMILESO=C(O)C[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/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2/p+1
InChIKeyXZONSUWWBDTFJB-UHFFFAOYSA-O
MW685.30 g/mol
LogP4.37
Rot. Bonds12

About 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

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 (PubChem CID 3018104) has the molecular formula C18H16F19N2O4+ and a molecular weight of 685.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID3018104
Molecular FormulaC18H16F19N2O4+
Molecular Weight685.30 g/mol
Exact Mass685.08
IUPAC Name2-[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
SMILESO=C(O)C[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/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2/p+1
InChIKeyXZONSUWWBDTFJB-UHFFFAOYSA-O
XLogP4.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.30
LogP ≤ 54.37
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C[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 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?
The InChIKey is XZONSUWWBDTFJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2/p+1.
What are the key properties of 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?
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 has a molecular weight of 685.30 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3018104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).