5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate

C36H58F6NO9P — CID 71714445

About 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate

5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate (PubChem CID 71714445) has the molecular formula C36H58F6NO9P and a molecular weight of 793.82 g/mol. Its IUPAC name is 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate.

Molecular Properties

• Compound Name: 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
• PubChem CID: 71714445
• Molecular Formula: C36H58F6NO9P
• Molecular Weight: 793.82 g/mol
• Exact Mass: 793.38
• IUPAC Name: 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
• SMILES: CCCC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C18H29NO2.C18H28O7.F6P/c1-4-8-18(20)21-10-7-5-6-9-19-14-17-12-15(2)11-16(3)13-17;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/h11-13,19H,4-10,14H2,1-3H3;1-4H,5-16H2;/q;;-1/p+1
• InChIKey: BOBSHVXVBXKOLX-UHFFFAOYSA-O
• XLogP: 7.80
• TPSA: 107.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.82
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

The IUPAC name of 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate (CID 71714445) is 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]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-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

The canonical SMILES for 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate is CCCC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.

What is the InChIKey of 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

The InChIKey is BOBSHVXVBXKOLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO2.C18H28O7.F6P/c1-4-8-18(20)21-10-7-5-6-9-19-14-17-12-15(2)11-16(3)13-17;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/h11-13,19H,4-10,14H2,1-3H3;1-4H,5-16H2;/q;;-1/p+1.

What are the key properties of 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate has a molecular weight of 793.82 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butanoyloxypentyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate is sourced from PubChem (CID 71714445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).