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]acetate

C21H22F19N3O4 — CID 165364337

IUPAC2-[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]acetate
SMILESO=C([O-])C[N+]1(CCO)CCN(CCCNC(=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/C21H22F19N3O4/c22-13(23,12(47)41-2-1-3-42-4-6-43(7-5-42,8-9-44)10-11(45)46)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h44H,1-10H2,(H-,41,45,46,47)
InChIKeyJMUDZSYNGADSGU-UHFFFAOYSA-N
MW741.39 g/mol
LogP3.01
Rot. Bonds16

About 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]acetate

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]acetate (PubChem CID 165364337) has the molecular formula C21H22F19N3O4 and a molecular weight of 741.39 g/mol. Its IUPAC name is 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]acetate.

Molecular Properties

Compound Name2-[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]acetate
PubChem CID165364337
Molecular FormulaC21H22F19N3O4
Molecular Weight741.39 g/mol
Exact Mass741.13
IUPAC Name2-[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]acetate
SMILESO=C([O-])C[N+]1(CCO)CCN(CCCNC(=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/C21H22F19N3O4/c22-13(23,12(47)41-2-1-3-42-4-6-43(7-5-42,8-9-44)10-11(45)46)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h44H,1-10H2,(H-,41,45,46,47)
InChIKeyJMUDZSYNGADSGU-UHFFFAOYSA-N
XLogP3.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[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]acetate?
The IUPAC name of 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]acetate (CID 165364337) is 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]acetate.
What is the SMILES notation for 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]acetate?
The canonical SMILES for 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]acetate is O=C([O-])C[N+]1(CCO)CCN(CCCNC(=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-[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]acetate?
The InChIKey is JMUDZSYNGADSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F19N3O4/c22-13(23,12(47)41-2-1-3-42-4-6-43(7-5-42,8-9-44)10-11(45)46)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)40/h44H,1-10H2,(H-,41,45,46,47).
What are the key properties of 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]acetate?
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]acetate has a molecular weight of 741.39 g/mol, XLogP of 3.01, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetate is sourced from PubChem (CID 165364337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).