3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate

C19H23F17N2O3 — CID 127256334

IUPAC3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)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)F)CCC(=O)[O-]
InChIInChI=1S/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3
InChIKeyIYAILADQVOJMHN-UHFFFAOYSA-N
MW650.37 g/mol
LogP3.94
Rot. Bonds17

About 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate

3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate (PubChem CID 127256334) has the molecular formula C19H23F17N2O3 and a molecular weight of 650.37 g/mol. Its IUPAC name is 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate
PubChem CID127256334
Molecular FormulaC19H23F17N2O3
Molecular Weight650.37 g/mol
Exact Mass650.14
IUPAC Name3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)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)F)CCC(=O)[O-]
InChIInChI=1S/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3
InChIKeyIYAILADQVOJMHN-UHFFFAOYSA-N
XLogP3.94
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.37
LogP ≤ 53.94
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-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate (CID 127256334) is 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)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)F)CCC(=O)[O-].
What is the InChIKey of 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate?
The InChIKey is IYAILADQVOJMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F17N2O3/c1-38(2,7-4-11(40)41)6-3-5-37-9-10(39)8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h10,37,39H,3-9H2,1-2H3.
What are the key properties of 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate?
3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate has a molecular weight of 650.37 g/mol, XLogP of 3.94, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl-dimethylazaniumyl]propanoate is sourced from PubChem (CID 127256334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).