1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate

C17H24F6N5OP — CID 10863473

IUPAC1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2OC(N1CCCCC1)=[N+]1CCCCC1
InChIInChI=1S/C17H24N5O.F6P/c1-5-11-20(12-6-1)17(21-13-7-2-8-14-21)23-22-16-10-4-3-9-15(16)18-19-22;1-7(2,3,4,5)6/h3-4,9-10H,1-2,5-8,11-14H2;/q+1;-1
InChIKeyYNOBMGHLCWIWCL-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.28
Rot. Bonds1

About 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate

1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate (PubChem CID 10863473) has the molecular formula C17H24F6N5OP and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate.

Molecular Properties

Compound Name1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate
PubChem CID10863473
Molecular FormulaC17H24F6N5OP
Molecular Weight459.38 g/mol
Exact Mass459.16
IUPAC Name1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2OC(N1CCCCC1)=[N+]1CCCCC1
InChIInChI=1S/C17H24N5O.F6P/c1-5-11-20(12-6-1)17(21-13-7-2-8-14-21)23-22-16-10-4-3-9-15(16)18-19-22;1-7(2,3,4,5)6/h3-4,9-10H,1-2,5-8,11-14H2;/q+1;-1
InChIKeyYNOBMGHLCWIWCL-UHFFFAOYSA-N
XLogP5.28
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate?
The IUPAC name of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate (CID 10863473) is 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate.
What is the SMILES notation for 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate?
The canonical SMILES for 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2OC(N1CCCCC1)=[N+]1CCCCC1.
What is the InChIKey of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate?
The InChIKey is YNOBMGHLCWIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N5O.F6P/c1-5-11-20(12-6-1)17(21-13-7-2-8-14-21)23-22-16-10-4-3-9-15(16)18-19-22;1-7(2,3,4,5)6/h3-4,9-10H,1-2,5-8,11-14H2;/q+1;-1.
What are the key properties of 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate?
1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate has a molecular weight of 459.38 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[piperidin-1-ium-1-ylidene(piperidin-1-yl)methoxy]benzotriazole hexafluorophosphate is sourced from PubChem (CID 10863473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).