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

C20H20F24N3O4S+ — CID 141475309

IUPAC3-[[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
SMILESC[N+](C)(CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C20H19F24N3O4S/c1-47(2,7-4-8-52(49,50)51)6-3-5-45-9(48)10(21,15(30,31)32)18(39,40)46(19(41,42)13(26,27)11(22,23)16(33,34)35)20(43,44)14(28,29)12(24,25)17(36,37)38/h3-8H2,1-2H3,(H-,45,48,49,50,51)/p+1
InChIKeyUTVDQFPDCVFZIC-UHFFFAOYSA-O
MW854.42 g/mol
LogP6.86
Rot. Bonds17

About 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

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 (PubChem CID 141475309) has the molecular formula C20H20F24N3O4S+ and a molecular weight of 854.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID141475309
Molecular FormulaC20H20F24N3O4S+
Molecular Weight854.42 g/mol
Exact Mass854.08
IUPAC Name3-[[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
SMILESC[N+](C)(CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C20H19F24N3O4S/c1-47(2,7-4-8-52(49,50)51)6-3-5-45-9(48)10(21,15(30,31)32)18(39,40)46(19(41,42)13(26,27)11(22,23)16(33,34)35)20(43,44)14(28,29)12(24,25)17(36,37)38/h3-8H2,1-2H3,(H-,45,48,49,50,51)/p+1
InChIKeyUTVDQFPDCVFZIC-UHFFFAOYSA-O
XLogP6.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.42
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N+](C)(CCCNC(=O)C(F)(C(F)(F)F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is UTVDQFPDCVFZIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F24N3O4S/c1-47(2,7-4-8-52(49,50)51)6-3-5-45-9(48)10(21,15(30,31)32)18(39,40)46(19(41,42)13(26,27)11(22,23)16(33,34)35)20(43,44)14(28,29)12(24,25)17(36,37)38/h3-8H2,1-2H3,(H-,45,48,49,50,51)/p+1.
What are the key properties of 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?
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 has a molecular weight of 854.42 g/mol, XLogP of 6.86, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141475309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).