3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

C16H19F14N3O5S — CID 141475316

IUPAC3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
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)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H19F14N3O5S/c1-33(2,7-4-8-39(35,36)37)6-3-5-31-9(34)10(17,11(18,19)20)12(21,22)32-13(23,24)15(27,28)38-16(29,30)14(32,25)26/h3-8H2,1-2H3,(H-,31,34,35,36,37)
InChIKeySCTVJKYRLOKZAS-UHFFFAOYSA-N
MW631.38 g/mol
LogP3.07
Rot. Bonds11

About 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 141475316) has the molecular formula C16H19F14N3O5S and a molecular weight of 631.38 g/mol. Its IUPAC name is 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID141475316
Molecular FormulaC16H19F14N3O5S
Molecular Weight631.38 g/mol
Exact Mass631.08
IUPAC Name3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
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)CCCS(=O)(=O)[O-]
InChIInChI=1S/C16H19F14N3O5S/c1-33(2,7-4-8-39(35,36)37)6-3-5-31-9(34)10(17,11(18,19)20)12(21,22)32-13(23,24)15(27,28)38-16(29,30)14(32,25)26/h3-8H2,1-2H3,(H-,31,34,35,36,37)
InChIKeySCTVJKYRLOKZAS-UHFFFAOYSA-N
XLogP3.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (CID 141475316) is 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate 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)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is SCTVJKYRLOKZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F14N3O5S/c1-33(2,7-4-8-39(35,36)37)6-3-5-31-9(34)10(17,11(18,19)20)12(21,22)32-13(23,24)15(27,28)38-16(29,30)14(32,25)26/h3-8H2,1-2H3,(H-,31,34,35,36,37).
What are the key properties of 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 631.38 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 141475316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).