5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate

C37H52F6NO9P — CID 139039231

IUPAC5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(OCCCCC[NH2+]Cc1ccccc1)c1ccccc1.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C19H23NO2.C18H28O7.F6P/c21-19(18-12-6-2-7-13-18)22-15-9-3-8-14-20-16-17-10-4-1-5-11-17;1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;1-7(2,3,4,5)6/h1-2,4-7,10-13,20H,3,8-9,14-16H2;1-4H,5-16H2;/q;;-1/p+1
InChIKeyKEJZFRHHQBASKU-UHFFFAOYSA-O
MW799.78 g/mol
LogP7.70
Rot. Bonds9

About 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate

5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate (PubChem CID 139039231) has the molecular formula C37H52F6NO9P and a molecular weight of 799.78 g/mol. Its IUPAC name is 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate.

Molecular Properties

Compound Name5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
PubChem CID139039231
Molecular FormulaC37H52F6NO9P
Molecular Weight799.78 g/mol
Exact Mass799.33
IUPAC Name5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=C(OCCCCC[NH2+]Cc1ccccc1)c1ccccc1.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C19H23NO2.C18H28O7.F6P/c21-19(18-12-6-2-7-13-18)22-15-9-3-8-14-20-16-17-10-4-1-5-11-17;1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;1-7(2,3,4,5)6/h1-2,4-7,10-13,20H,3,8-9,14-16H2;1-4H,5-16H2;/q;;-1/p+1
InChIKeyKEJZFRHHQBASKU-UHFFFAOYSA-O
XLogP7.70
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.78
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
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(3,5-Dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
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Frequently Asked Questions

What is the IUPAC name of 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?
The IUPAC name of 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate (CID 139039231) is 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate.
What is the SMILES notation for 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?
The canonical SMILES for 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=C(OCCCCC[NH2+]Cc1ccccc1)c1ccccc1.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.
What is the InChIKey of 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?
The InChIKey is KEJZFRHHQBASKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23NO2.C18H28O7.F6P/c21-19(18-12-6-2-7-13-18)22-15-9-3-8-14-20-16-17-10-4-1-5-11-17;1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;1-7(2,3,4,5)6/h1-2,4-7,10-13,20H,3,8-9,14-16H2;1-4H,5-16H2;/q;;-1/p+1.
What are the key properties of 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?
5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate has a molecular weight of 799.78 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate is sourced from PubChem (CID 139039231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).