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

C16H20F14N3O5S+ — CID 141475317

IUPAC3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(3-sulfopropyl)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)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)/p+1
InChIKeySCTVJKYRLOKZAS-UHFFFAOYSA-O
MW632.39 g/mol
LogP3.41
Rot. Bonds11

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

3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 141475317) has the molecular formula C16H20F14N3O5S+ and a molecular weight of 632.39 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-(3-sulfopropyl)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-(3-sulfopropyl)azanium
PubChem CID141475317
Molecular FormulaC16H20F14N3O5S+
Molecular Weight632.39 g/mol
Exact Mass632.09
IUPAC Name3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(3-sulfopropyl)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)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)/p+1
InChIKeySCTVJKYRLOKZAS-UHFFFAOYSA-O
XLogP3.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.39
LogP ≤ 53.41
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-(3-sulfopropyl)azanium with MolForge

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Related Compounds

2-[[2-[Difluoro-[2,3,3,5,5,6-hexafluoro-2,6-bis(trifluoromethyl)morpholin-4-yl]methyl]-2,3,3,3-tetrafluoropropanoyl]-methylamino]ethanesulfonic acid
CID 130273469
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
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
3-[Dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azaniumyl]propane-1-sulfonate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine
CID 157764582
3-[3-(Carbonofluoridoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine;1,1,1,2-tetrafluoroethane
CID 159005724
3-[[2-[[Bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amino]-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 141475309

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-(3-sulfopropyl)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-(3-sulfopropyl)azanium (CID 141475317) is 3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(3-sulfopropyl)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-(3-sulfopropyl)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-(3-sulfopropyl)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)CCCS(=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-(3-sulfopropyl)azanium?
The InChIKey is SCTVJKYRLOKZAS-UHFFFAOYSA-O. 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)/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-(3-sulfopropyl)azanium?
3-[[2-[difluoro-(2,2,3,3,5,5,6,6-octafluoromorpholin-4-yl)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 632.39 g/mol, XLogP of 3.41, 11 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-(3-sulfopropyl)azanium is sourced from PubChem (CID 141475317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).