3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate

C30H50F3NO4 — CID 177224610

IUPAC3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(COCCCCCCCCCCCCCCCCOC2CCC[NH2+]C2)cc1
InChIInChI=1S/C28H49NO2.C2HF3O2/c1(2-4-6-8-10-12-17-24-31-28-21-18-22-29-25-28)3-5-7-9-11-16-23-30-26-27-19-14-13-15-20-27;3-2(4,5)1(6)7/h13-15,19-20,28-29H,1-12,16-18,21-26H2;(H,6,7)
InChIKeyHPHQJZJBKWIWJR-UHFFFAOYSA-N
MW545.73 g/mol
LogP5.71
Rot. Bonds20

About 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate

3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 177224610) has the molecular formula C30H50F3NO4 and a molecular weight of 545.73 g/mol. Its IUPAC name is 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate
PubChem CID177224610
Molecular FormulaC30H50F3NO4
Molecular Weight545.73 g/mol
Exact Mass545.37
IUPAC Name3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(COCCCCCCCCCCCCCCCCOC2CCC[NH2+]C2)cc1
InChIInChI=1S/C28H49NO2.C2HF3O2/c1(2-4-6-8-10-12-17-24-31-28-21-18-22-29-25-28)3-5-7-9-11-16-23-30-26-27-19-14-13-15-20-27;3-2(4,5)1(6)7/h13-15,19-20,28-29H,1-12,16-18,21-26H2;(H,6,7)
InChIKeyHPHQJZJBKWIWJR-UHFFFAOYSA-N
XLogP5.71
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate (CID 177224610) is 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(COCCCCCCCCCCCCCCCCOC2CCC[NH2+]C2)cc1.
What is the InChIKey of 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is HPHQJZJBKWIWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO2.C2HF3O2/c1(2-4-6-8-10-12-17-24-31-28-21-18-22-29-25-28)3-5-7-9-11-16-23-30-26-27-19-14-13-15-20-27;3-2(4,5)1(6)7/h13-15,19-20,28-29H,1-12,16-18,21-26H2;(H,6,7).
What are the key properties of 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate?
3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 545.73 g/mol, XLogP of 5.71, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16-phenylmethoxyhexadecoxy)piperidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 177224610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).