3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium

C14H16F14N3O5S+ — CID 139452231

IUPAC3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)CS(=O)(=O)O
InChIInChI=1S/C14H15F14N3O5S/c1-31(2,6-37(33,34)35)5-3-4-29-7(32)8(15,9(16,17)18)10(19,20)30-11(21,22)13(25,26)36-14(27,28)12(30,23)24/h3-6H2,1-2H3,(H-,29,32,33,34,35)/p+1
InChIKeyJSDGNGLBMHNFFX-UHFFFAOYSA-O
MW604.34 g/mol
LogP2.98
Rot. Bonds9

About 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium

3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium (PubChem CID 139452231) has the molecular formula C14H16F14N3O5S+ and a molecular weight of 604.34 g/mol. Its IUPAC name is 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium.

Molecular Properties

Compound Name3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium
PubChem CID139452231
Molecular FormulaC14H16F14N3O5S+
Molecular Weight604.34 g/mol
Exact Mass604.06
IUPAC Name3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)CS(=O)(=O)O
InChIInChI=1S/C14H15F14N3O5S/c1-31(2,6-37(33,34)35)5-3-4-29-7(32)8(15,9(16,17)18)10(19,20)30-11(21,22)13(25,26)36-14(27,28)12(30,23)24/h3-6H2,1-2H3,(H-,29,32,33,34,35)/p+1
InChIKeyJSDGNGLBMHNFFX-UHFFFAOYSA-O
XLogP2.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium?
The IUPAC name of 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium (CID 139452231) is 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium.
What is the SMILES notation for 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium?
The canonical SMILES for 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium is C[N+](C)(CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)CS(=O)(=O)O.
What is the InChIKey of 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium?
The InChIKey is JSDGNGLBMHNFFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15F14N3O5S/c1-31(2,6-37(33,34)35)5-3-4-29-7(32)8(15,9(16,17)18)10(19,20)30-11(21,22)13(25,26)36-14(27,28)12(30,23)24/h3-6H2,1-2H3,(H-,29,32,33,34,35)/p+1.
What are the key properties of 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium?
3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium has a molecular weight of 604.34 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(sulfomethyl)azanium is sourced from PubChem (CID 139452231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).