3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate

C24H23F27N2O3 — CID 138394903

IUPAC3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]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)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)[O-]
InChIInChI=1S/C24H23F27N2O3/c1-53(2,7-4-11(55)56)6-3-5-52-9-10(54)8-12(25,26)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)21(42,43)19(38,39)17(34,35)15(30,31)13(27,23(46,47)48)24(49,50)51/h10,52,54H,3-9H2,1-2H3
InChIKeyCUFYORGVHPVESH-UHFFFAOYSA-N
MW900.40 g/mol
LogP7.12
Rot. Bonds21

About 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate

3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate (PubChem CID 138394903) has the molecular formula C24H23F27N2O3 and a molecular weight of 900.40 g/mol. Its IUPAC name is 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate
PubChem CID138394903
Molecular FormulaC24H23F27N2O3
Molecular Weight900.40 g/mol
Exact Mass900.13
IUPAC Name3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]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)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)[O-]
InChIInChI=1S/C24H23F27N2O3/c1-53(2,7-4-11(55)56)6-3-5-52-9-10(54)8-12(25,26)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)21(42,43)19(38,39)17(34,35)15(30,31)13(27,23(46,47)48)24(49,50)51/h10,52,54H,3-9H2,1-2H3
InChIKeyCUFYORGVHPVESH-UHFFFAOYSA-N
XLogP7.12
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.40
LogP ≤ 57.12
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-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate (CID 138394903) is 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]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)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate?
The InChIKey is CUFYORGVHPVESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F27N2O3/c1-53(2,7-4-11(55)56)6-3-5-52-9-10(54)8-12(25,26)14(28,29)16(32,33)18(36,37)20(40,41)22(44,45)21(42,43)19(38,39)17(34,35)15(30,31)13(27,23(46,47)48)24(49,50)51/h10,52,54H,3-9H2,1-2H3.
What are the key properties of 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate?
3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate has a molecular weight of 900.40 g/mol, XLogP of 7.12, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]amino]propyl]azaniumyl]propanoate is sourced from PubChem (CID 138394903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).