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

C16H23F14N3O5S — CID 159005724

IUPAC3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine;1,1,1,2-tetrafluoroethane
SMILESC[N+](C)(CCCNC(=O)F)CCCS(=O)(=O)[O-].FCC(F)(F)F.FCN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C9H19FN2O4S.C5H2F9NO.C2H2F4/c1-12(2,6-3-5-11-9(10)13)7-4-8-17(14,15)16;6-1-15-2(7,8)4(11,12)16-5(13,14)3(15,9)10;3-1-2(4,5)6/h3-8H2,1-2H3,(H-,11,13,14,15,16);1H2;1H2
InChIKeyJRWXELNGBQAQBT-UHFFFAOYSA-N
MW635.41 g/mol
LogP4.20
Rot. Bonds9

About 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

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 (PubChem CID 159005724) has the molecular formula C16H23F14N3O5S and a molecular weight of 635.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine;1,1,1,2-tetrafluoroethane
PubChem CID159005724
Molecular FormulaC16H23F14N3O5S
Molecular Weight635.41 g/mol
Exact Mass635.11
IUPAC Name3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine;1,1,1,2-tetrafluoroethane
SMILESC[N+](C)(CCCNC(=O)F)CCCS(=O)(=O)[O-].FCC(F)(F)F.FCN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C9H19FN2O4S.C5H2F9NO.C2H2F4/c1-12(2,6-3-5-11-9(10)13)7-4-8-17(14,15)16;6-1-15-2(7,8)4(11,12)16-5(13,14)3(15,9)10;3-1-2(4,5)6/h3-8H2,1-2H3,(H-,11,13,14,15,16);1H2;1H2
InChIKeyJRWXELNGBQAQBT-UHFFFAOYSA-N
XLogP4.20
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N+](C)(CCCNC(=O)F)CCCS(=O)(=O)[O-].FCC(F)(F)F.FCN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of 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?
The InChIKey is JRWXELNGBQAQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2O4S.C5H2F9NO.C2H2F4/c1-12(2,6-3-5-11-9(10)13)7-4-8-17(14,15)16;6-1-15-2(7,8)4(11,12)16-5(13,14)3(15,9)10;3-1-2(4,5)6/h3-8H2,1-2H3,(H-,11,13,14,15,16);1H2;1H2.
What are the key properties of 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?
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 has a molecular weight of 635.41 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159005724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).