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

C21H23F19N3O4+ — CID 165364338

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]acetic acid
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)/p+1
InChIKeyJMUDZSYNGADSGU-UHFFFAOYSA-O
MW742.39 g/mol
LogP4.35
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]acetic acid

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 (PubChem CID 165364338) has the molecular formula C21H23F19N3O4+ and a molecular weight of 742.39 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]acetic acid.

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]acetic acid
PubChem CID165364338
Molecular FormulaC21H23F19N3O4+
Molecular Weight742.39 g/mol
Exact Mass742.14
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]acetic acid
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)/p+1
InChIKeyJMUDZSYNGADSGU-UHFFFAOYSA-O
XLogP4.35
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.39
LogP ≤ 54.35
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-[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?
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]acetic acid (CID 165364338) 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]acetic acid.
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]acetic acid?
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]acetic acid 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]acetic acid?
The InChIKey is JMUDZSYNGADSGU-UHFFFAOYSA-O. 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)/p+1.
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]acetic acid?
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 has a molecular weight of 742.39 g/mol, XLogP of 4.35, 16 rotatable bonds, 3 hydrogen bond donors, and 4 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]acetic acid is sourced from PubChem (CID 165364338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).