3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate

C22H23F23N2O3 — CID 3022286

IUPAC3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate
SMILESC[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)[O-]
InChIInChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3
InChIKeySTUDPFBKDMTGFQ-UHFFFAOYSA-N
MW800.39 g/mol
LogP5.85
Rot. Bonds19

About 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate

3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate (PubChem CID 3022286) has the molecular formula C22H23F23N2O3 and a molecular weight of 800.39 g/mol. Its IUPAC name is 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate
PubChem CID3022286
Molecular FormulaC22H23F23N2O3
Molecular Weight800.39 g/mol
Exact Mass800.13
IUPAC Name3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate
SMILESC[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)[O-]
InChIInChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3
InChIKeySTUDPFBKDMTGFQ-UHFFFAOYSA-N
XLogP5.85
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.39
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate (CID 3022286) is 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate is C[N+](C)(CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)[O-].
What is the InChIKey of 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate?
The InChIKey is STUDPFBKDMTGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3.
What are the key properties of 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate?
3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate has a molecular weight of 800.39 g/mol, XLogP of 5.85, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl-dimethylazaniumyl]propanoate is sourced from PubChem (CID 3022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).