1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate

C23H30F6N7OP — CID 159182294

IUPAC1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2Oc1cc[n+](N2CCCC2)c(N2CCCC2)c1N1CCCC1
InChIInChI=1S/C23H30N7O.F6P/c1-2-10-20-19(9-1)24-25-30(20)31-21-11-18-29(28-16-7-8-17-28)23(27-14-5-6-15-27)22(21)26-12-3-4-13-26;1-7(2,3,4,5)6/h1-2,9-11,18H,3-8,12-17H2;/q+1;-1
InChIKeyZUEDGOPWJARPSQ-UHFFFAOYSA-N
MW565.50 g/mol
LogP5.88
Rot. Bonds5

About 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate

1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate (PubChem CID 159182294) has the molecular formula C23H30F6N7OP and a molecular weight of 565.50 g/mol. Its IUPAC name is 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate.

Molecular Properties

Compound Name1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate
PubChem CID159182294
Molecular FormulaC23H30F6N7OP
Molecular Weight565.50 g/mol
Exact Mass565.22
IUPAC Name1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2Oc1cc[n+](N2CCCC2)c(N2CCCC2)c1N1CCCC1
InChIInChI=1S/C23H30N7O.F6P/c1-2-10-20-19(9-1)24-25-30(20)31-21-11-18-29(28-16-7-8-17-28)23(27-14-5-6-15-27)22(21)26-12-3-4-13-26;1-7(2,3,4,5)6/h1-2,9-11,18H,3-8,12-17H2;/q+1;-1
InChIKeyZUEDGOPWJARPSQ-UHFFFAOYSA-N
XLogP5.88
TPSA53.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole
CID 159182295
1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
CID 130451226
1-[(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)oxy]benzotriazole
CID 118194087
benzotriazol-1-yloxy(dipyrrolidin-1-yl)phosphane
CID 148781712
[3-(benzotriazol-1-yloxy)-2-pyridinyl]-dipyridin-2-ylphosphanium hexafluorophosphate
CID 141226389
1-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)oxy]benzotriazole;methane
CID 161461213
[benzotriazol-1-yloxy(piperidin-1-yl)methylidene]-dimethylazanium hexafluorophosphate
CID 11711435
benzotriazol-1-yloxy-tris(2-oxopyrrolidin-1-yl)phosphanium hexafluorophosphate
CID 175527001
dodecakis(benzotriazol-1-yloxy(pyrrolidin-1-yl)phosphanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 22016374
1-[2-(benzotriazol-1-yloxy)pyrimidin-5-yl]oxybenzotriazole
CID 59246660
1-(aziridin-1-yl)benzotriazole
CID 137470324
methane;1-methoxybenzotriazole
CID 161160564

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate?
The IUPAC name of 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate (CID 159182294) is 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate.
What is the SMILES notation for 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate?
The canonical SMILES for 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate is F[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2Oc1cc[n+](N2CCCC2)c(N2CCCC2)c1N1CCCC1.
What is the InChIKey of 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate?
The InChIKey is ZUEDGOPWJARPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N7O.F6P/c1-2-10-20-19(9-1)24-25-30(20)31-21-11-18-29(28-16-7-8-17-28)23(27-14-5-6-15-27)22(21)26-12-3-4-13-26;1-7(2,3,4,5)6/h1-2,9-11,18H,3-8,12-17H2;/q+1;-1.
What are the key properties of 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate?
1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate has a molecular weight of 565.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-tripyrrolidin-1-ylpyridin-1-ium-4-yl)oxybenzotriazole hexafluorophosphate is sourced from PubChem (CID 159182294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).